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CHEMDIV-ZINC05070042

 MMsINC code: MMs00987422
Type: Neutral
Formula: C22H18ClNO2S
SMILES:   Clc1cc(C(=O)c2ccccc2)c(NC(=O)c2c3CCCCc3sc2)cc1
InChI:   InChI=1/C22H18ClNO2S/c23-15-10-11-19(17(12-15)21(25)14-6-2-1-3-7-14)24-22(26)18-13-27-20-9-5-4-8-16(18)20/h1-3,6-7,10-13H,4-5,8-9H2,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.91 g/mol  logS: -6.90453  SlogP: 5.76354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111781  Sterimol/B1: 2.6962  Sterimol/B2: 2.93135  Sterimol/B3: 5.8059
  Sterimol/B4: 10.0479  Sterimol/L: 15.1127 
 
 Surface and Volume Properties
  Accessible surface: 626.154  Positive charged surface: 318.102  Negative charged surface: 308.052  Volume: 359.625
  Hydrophobic surface: 579.135  Hydrophilic surface: 47.019
 
 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.