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OTAVA-ZINC04993605

 MMsINC code: MMs02586360
Type: Neutral
Formula: C14H13ClN2O4S
SMILES:   Clc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c(cc1)C
InChI:   InChI=1/C14H13ClN2O4S/c1-9-3-5-11(15)7-13(9)16-22(20,21)14-8-12(17(18)19)6-4-10(14)2/h3-8,16H,1-2H3

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Potential Energy
Epot(MMFF94)=65.3525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.787 g/mol  logS: -4.89218  SlogP: 3.66584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286867  Sterimol/B1: 2.76024  Sterimol/B2: 3.45665  Sterimol/B3: 5.47303
  Sterimol/B4: 7.74557  Sterimol/L: 11.6782 
 
 Surface and Volume Properties
  Accessible surface: 501.815  Positive charged surface: 191.944  Negative charged surface: 309.87  Volume: 280.375
  Hydrophobic surface: 353.778  Hydrophilic surface: 148.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.