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PUBCHEM-ZINC02856488

 MMsINC code: MMs02941354
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)=92.1474 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: 0.00856211  Sterimol/B1: 2.42129  Sterimol/B2: 2.92512  Sterimol/B3: 3.66163
  Sterimol/B4: 8.1505  Sterimol/L: 22.7751 
 
 Surface and Volume Properties
  Accessible surface: 672.391  Positive charged surface: 311.914  Negative charged surface: 360.477  Volume: 352.5
  Hydrophobic surface: 475.059  Hydrophilic surface: 197.332
 
 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.