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


PUBCHEM-ZINC06354160

 MMsINC code: MMs03682392
Type: Neutral
Formula: C30H27N3O6S
SMILES:   S\1C=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccc(N(C)C)cc2)C(=O)/C/1=C/c1
oc(cc1)-c1ccc(cc1)C(O)=O
InChI:   InChI=1/C30H27N3O6S/c1-5-38-29(37)25-17(2)31-30-33(26(25)19-10-12-21(13-11-19)32(3)4)27(34)24(40-30)16-22-14-15-23(39-22)18-6-8-20(9-7-18)28(35)36/h6-16,26H,5H2,1-4H3,(H,35,36)/b24-16+/t26-/m1/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)=132.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 557.627 g/mol  logS: -8.36344  SlogP: 5.6706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.326026  Sterimol/B1: 2.776  Sterimol/B2: 2.95568  Sterimol/B3: 8.88942
  Sterimol/B4: 10.4641  Sterimol/L: 16.5155 
 
 Surface and Volume Properties
  Accessible surface: 834.327  Positive charged surface: 531.594  Negative charged surface: 302.733  Volume: 510
  Hydrophobic surface: 624.012  Hydrophilic surface: 210.315
 
 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


MMs03682393
PUBCHEM-ZINC06354160