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ENAMINE-ZINC05262303

 MMsINC code: MMs01603652
Type: Neutral
Formula: C14H13ClN2O4S
SMILES:   Clc1ccc(NS(=O)(=O)c2ccc(cc2)CC)cc1[N+](=O)[O-]
InChI:   InChI=1/C14H13ClN2O4S/c1-2-10-3-6-12(7-4-10)22(20,21)16-11-5-8-13(15)14(9-11)17(18)19/h3-9,16H,2H2,1H3

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Potential Energy
Epot(MMFF94)=60.7614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.787 g/mol  logS: -5.56038  SlogP: 3.61137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168593  Sterimol/B1: 3.73914  Sterimol/B2: 4.07933  Sterimol/B3: 4.97827
  Sterimol/B4: 6.59797  Sterimol/L: 13.9987 
 
 Surface and Volume Properties
  Accessible surface: 529.736  Positive charged surface: 228.213  Negative charged surface: 301.523  Volume: 279.875
  Hydrophobic surface: 354.615  Hydrophilic surface: 175.121
 
 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.