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PUBCHEM-ZINC01162041

 MMsINC code: MMs02781156
Type: Neutral
Formula: C23H23ClN2O3S2
SMILES:   Clc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(SC)ccc2)cc1
InChI:   InChI=1/C23H23ClN2O3S2/c1-30-21-9-5-8-20(16-21)25-23(27)17-26(15-14-18-6-3-2-4-7-18)31(28,29)22-12-10-19(24)11-13-22/h2-13,16H,14-15,17H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.033 g/mol  logS: -6.87993  SlogP: 4.93397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115956  Sterimol/B1: 4.00804  Sterimol/B2: 4.07704  Sterimol/B3: 5.37515
  Sterimol/B4: 8.81656  Sterimol/L: 19.386 
 
 Surface and Volume Properties
  Accessible surface: 733.928  Positive charged surface: 360.362  Negative charged surface: 373.566  Volume: 429.625
  Hydrophobic surface: 615.604  Hydrophilic surface: 118.324
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.