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CHEMBRIDGE-ZINC02865921

 MMsINC code: MMs00729475
Type: Neutral
Formula: C22H17ClN2OS
SMILES:   Clc1ccc(cc1)CC(=O)NCc1ccc(cc1)-c1sc2c(n1)cccc2
InChI:   InChI=1/C22H17ClN2OS/c23-18-11-7-15(8-12-18)13-21(26)24-14-16-5-9-17(10-6-16)22-25-19-3-1-2-4-20(19)27-22/h1-12H,13-14H2,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.91 g/mol  logS: -7.46544  SlogP: 5.74197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221265  Sterimol/B1: 2.63216  Sterimol/B2: 2.91072  Sterimol/B3: 4.1159
  Sterimol/B4: 5.08425  Sterimol/L: 23.612 
 
 Surface and Volume Properties
  Accessible surface: 678.84  Positive charged surface: 347.534  Negative charged surface: 331.307  Volume: 364.125
  Hydrophobic surface: 608.177  Hydrophilic surface: 70.663
 
 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.