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PUBCHEM-ZINC02534681

 MMsINC code: MMs02896278
Type: Neutral
Formula: C15H10ClNO3S
SMILES:   Clc1ccc(SC(=O)\C=C\c2cc([N+](=O)[O-])ccc2)cc1
InChI:   InChI=1/C15H10ClNO3S/c16-12-5-7-14(8-6-12)21-15(18)9-4-11-2-1-3-13(10-11)17(19)20/h1-10H/b9-4+

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Potential Energy
Epot(MMFF94)=70.9461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.768 g/mol  logS: -6.59183  SlogP: 4.5803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384321  Sterimol/B1: 2.51008  Sterimol/B2: 3.57476  Sterimol/B3: 3.7237
  Sterimol/B4: 6.40102  Sterimol/L: 18.5825 
 
 Surface and Volume Properties
  Accessible surface: 539.949  Positive charged surface: 187.77  Negative charged surface: 352.179  Volume: 273.75
  Hydrophobic surface: 396.032  Hydrophilic surface: 143.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.