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


CHEMBRIDGE-ZINC02266184

 MMsINC code: MMs00705587
Type: Neutral
Formula: C27H28N2O3S
SMILES:   S(Cc1n(c2c(c1C(OCC)=O)c(CN(C)C)c(O)cc2)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H28N2O3S/c1-4-32-27(31)26-23(18-33-20-13-9-6-10-14-20)29(19-11-7-5-8-12-19)22-15-16-24(30)21(25(22)26)17-28(2)3/h5-16,30H,4,17-18H2,1-3H3

Download   format file 
Drug Similarity  |  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)=126.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.598 g/mol  logS: -6.55331  SlogP: 6.3995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105906  Sterimol/B1: 2.54001  Sterimol/B2: 2.61934  Sterimol/B3: 5.93263
  Sterimol/B4: 11.0324  Sterimol/L: 16.3266 
 
 Surface and Volume Properties
  Accessible surface: 735.995  Positive charged surface: 465.703  Negative charged surface: 265.461  Volume: 450.75
  Hydrophobic surface: 626.323  Hydrophilic surface: 109.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00705588
CHEMBRIDGE-ZINC02266184