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CHEMBRIDGE-ZINC02856487

 MMsINC code: MMs00727648
Type: Neutral
Formula: C19H16ClNO3S2
SMILES:   Clc1ccc(OCCCOc2ccccc2\C=C/2\SC(=S)NC\2=O)cc1
InChI:   InChI=1/C19H16ClNO3S2/c20-14-6-8-15(9-7-14)23-10-3-11-24-16-5-2-1-4-13(16)12-17-18(22)21-19(25)26-17/h1-2,4-9,12H,3,10-11H2,(H,21,22,25)/b17-12+

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Potential Energy
Epot(MMFF94)=77.5736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.926 g/mol  logS: -7.1751  SlogP: 4.6767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200268  Sterimol/B1: 2.90555  Sterimol/B2: 2.97956  Sterimol/B3: 3.21427
  Sterimol/B4: 9.32924  Sterimol/L: 21.5341 
 
 Surface and Volume Properties
  Accessible surface: 670.279  Positive charged surface: 315.192  Negative charged surface: 355.087  Volume: 354.25
  Hydrophobic surface: 477.173  Hydrophilic surface: 193.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.