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PUBCHEM-ZINC04599871

 MMsINC code: MMs03140100
Type: Neutral
Formula: C13H10Cl2N2O4S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(cc1[N+](=O)[O-])C
InChI:   InChI=1/C13H10Cl2N2O4S/c1-8-2-5-11(12(6-8)17(18)19)16-22(20,21)13-7-9(14)3-4-10(13)15/h2-7,16H,1H3

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Potential Energy
Epot(MMFF94)=62.3313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.205 g/mol  logS: -5.77945  SlogP: 4.01082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114556  Sterimol/B1: 2.72418  Sterimol/B2: 3.57234  Sterimol/B3: 4.41653
  Sterimol/B4: 7.61749  Sterimol/L: 12.3224 
 
 Surface and Volume Properties
  Accessible surface: 510.598  Positive charged surface: 165.077  Negative charged surface: 345.521  Volume: 276.625
  Hydrophobic surface: 373.28  Hydrophilic surface: 137.318
 
 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.