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NCID-ZINC04577134

 MMsINC code: MMs02391473
Type: Neutral
Formula: C13H11ClN2O4S
SMILES:   Clc1cc(NS(=O)(=O)c2ccccc2)c(cc1[N+](=O)[O-])C
InChI:   InChI=1/C13H11ClN2O4S/c1-9-7-13(16(17)18)11(14)8-12(9)15-21(19,20)10-5-3-2-4-6-10/h2-8,15H,1H3

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Potential Energy
Epot(MMFF94)=66.7685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.76 g/mol  logS: -4.73171  SlogP: 3.35742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269068  Sterimol/B1: 2.29136  Sterimol/B2: 2.54193  Sterimol/B3: 5.76545
  Sterimol/B4: 7.19041  Sterimol/L: 12.4306 
 
 Surface and Volume Properties
  Accessible surface: 486.821  Positive charged surface: 186.228  Negative charged surface: 300.593  Volume: 260.75
  Hydrophobic surface: 341.147  Hydrophilic surface: 145.674
 
 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.