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PUBCHEM-ZINC04701789

 MMsINC code: MMs03160361
Type: Neutral
Formula: C14H12Cl2N2O4S
SMILES:   Clc1cc(Cl)ccc1CNS(=O)(=O)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C14H12Cl2N2O4S/c1-9-2-5-12(7-14(9)18(19)20)23(21,22)17-8-10-3-4-11(15)6-13(10)16/h2-7,17H,8H2,1H3

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Potential Energy
Epot(MMFF94)=41.7298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.232 g/mol  logS: -5.41004  SlogP: 3.95492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113987  Sterimol/B1: 3.07331  Sterimol/B2: 3.45043  Sterimol/B3: 5.1381
  Sterimol/B4: 6.23418  Sterimol/L: 16.5588 
 
 Surface and Volume Properties
  Accessible surface: 555.496  Positive charged surface: 198.018  Negative charged surface: 357.478  Volume: 296.125
  Hydrophobic surface: 405.42  Hydrophilic surface: 150.076
 
 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.