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PUBCHEM-ZINC05091023

 MMsINC code: MMs03198269
Type: Neutral
Formula: C21H14ClNO2S2
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C\1/SC(=S)N(Cc2ccccc2)C/1=O
InChI:   InChI=1/C21H14ClNO2S2/c22-16-8-4-7-15(11-16)18-10-9-17(25-18)12-19-20(24)23(21(26)27-19)13-14-5-2-1-3-6-14/h1-12H,13H2/b19-12+

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Potential Energy
Epot(MMFF94)=75.6539 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: 0.106464  Sterimol/B1: 2.32214  Sterimol/B2: 3.04576  Sterimol/B3: 6.07912
  Sterimol/B4: 8.08674  Sterimol/L: 16.7613 
 
 Surface and Volume Properties
  Accessible surface: 624.792  Positive charged surface: 259.296  Negative charged surface: 365.496  Volume: 363.75
  Hydrophobic surface: 496.657  Hydrophilic surface: 128.135
 
 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.