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IBS-ZINC01816076

 MMsINC code: MMs01776756
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.036 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: 0.204062  Sterimol/B1: 3.49824  Sterimol/B2: 3.62219  Sterimol/B3: 4.69818
  Sterimol/B4: 9.31323  Sterimol/L: 14.256 
 
 Surface and Volume Properties
  Accessible surface: 574.506  Positive charged surface: 242.052  Negative charged surface: 332.454  Volume: 331.875
  Hydrophobic surface: 496.705  Hydrophilic surface: 77.801
 
 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.