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IBS-ZINC01816075

 MMsINC code: MMs01776755
Type: Neutral
Formula: C20H14ClNO2S
SMILES:   Clc1ccc(S\C(=C(\[N+](=O)[O-])/c2ccccc2)\c2ccccc2)cc1
InChI:   InChI=1/C20H14ClNO2S/c21-17-11-13-18(14-12-17)25-20(16-9-5-2-6-10-16)19(22(23)24)15-7-3-1-4-8-15/h1-14H/b20-19-

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Potential Energy
Epot(MMFF94)=137.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.856 g/mol  logS: -8.074  SlogP: 6.2348  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.244872  Sterimol/B1: 3.68949  Sterimol/B2: 4.04077  Sterimol/B3: 5.48275
  Sterimol/B4: 7.59077  Sterimol/L: 14.0887 
 
 Surface and Volume Properties
  Accessible surface: 574.294  Positive charged surface: 249.379  Negative charged surface: 324.915  Volume: 334
  Hydrophobic surface: 487.812  Hydrophilic surface: 86.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.