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CHEMBRIDGE-ZINC02737038

 MMsINC code: MMs00714394
Type: Neutral
Formula: C22H17ClN2OS
SMILES:   Clc1ccc(cc1)CNC(=O)c1cc(nc2c1cccc2)-c1sc(cc1)C
InChI:   InChI=1/C22H17ClN2OS/c1-14-6-11-21(27-14)20-12-18(17-4-2-3-5-19(17)25-20)22(26)24-13-15-7-9-16(23)10-8-15/h2-12H,13H2,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.91 g/mol  logS: -6.95286  SlogP: 6.12152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468838  Sterimol/B1: 2.06389  Sterimol/B2: 3.60867  Sterimol/B3: 3.76479
  Sterimol/B4: 12.8463  Sterimol/L: 16.1335 
 
 Surface and Volume Properties
  Accessible surface: 662.199  Positive charged surface: 318.261  Negative charged surface: 338.345  Volume: 362
  Hydrophobic surface: 604.934  Hydrophilic surface: 57.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.