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CHEMBRIDGE-ZINC01220319

 MMsINC code: MMs00690174
Type: Neutral
Formula: C21H14ClNO2S2
SMILES:   Clc1ccccc1-c1oc(cc1)\C=C/1\SC(=S)N(Cc2ccccc2)C\1=O
InChI:   InChI=1/C21H14ClNO2S2/c22-17-9-5-4-8-16(17)18-11-10-15(25-18)12-19-20(24)23(21(26)27-19)13-14-6-2-1-3-7-14/h1-12H,13H2/b19-12-

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Potential Energy
Epot(MMFF94)=69.8054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.933 g/mol  logS: -8.88689  SlogP: 6.2678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805687  Sterimol/B1: 2.58577  Sterimol/B2: 4.50459  Sterimol/B3: 5.84194
  Sterimol/B4: 6.14776  Sterimol/L: 16.9847 
 
 Surface and Volume Properties
  Accessible surface: 643.315  Positive charged surface: 285.786  Negative charged surface: 357.529  Volume: 363.125
  Hydrophobic surface: 517.19  Hydrophilic surface: 126.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.