logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC02854825

 MMsINC code: MMs02940476
Type: Neutral
Formula: C29H23ClN2O6S
SMILES:   Clc1cc(ccc1C(O)=O)-c1oc(cc1)\C=C/1\SC=2N(C(C(C(OCC)=O)=C(N=2
)C)c2ccc(cc2)C)C\1=O
InChI:   InChI=1/C29H23ClN2O6S/c1-4-37-28(36)24-16(3)31-29-32(25(24)17-7-5-15(2)6-8-17)26(33)23(39-29)14-19-10-12-22(38-19)18-9-11-20(27(34)35)21(30)13-18/h5-14,25H,4H2,1-3H3,(H,34,35)/b23-14-/t25-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=98.4041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 563.03 g/mol  logS: -9.64424  SlogP: 6.56642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576412  Sterimol/B1: 2.52202  Sterimol/B2: 5.16907  Sterimol/B3: 6.57726
  Sterimol/B4: 6.78169  Sterimol/L: 22.1563 
 
 Surface and Volume Properties
  Accessible surface: 822.956  Positive charged surface: 450.272  Negative charged surface: 372.684  Volume: 495.375
  Hydrophobic surface: 620.259  Hydrophilic surface: 202.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02940477
PUBCHEM-ZINC02854825