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ENAMINE-ZINC01072804

 MMsINC code: MMs01237831
Type: Neutral
Formula: C13H10Cl2N2O4S
SMILES:   Clc1cc(Cl)ccc1CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H10Cl2N2O4S/c14-10-2-1-9(13(15)7-10)8-16-22(20,21)12-5-3-11(4-6-12)17(18)19/h1-7,16H,8H2

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Potential Energy
Epot(MMFF94)=35.8995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.205 g/mol  logS: -5.24957  SlogP: 3.6465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898459  Sterimol/B1: 2.64525  Sterimol/B2: 4.17905  Sterimol/B3: 4.85013
  Sterimol/B4: 4.87505  Sterimol/L: 16.5846 
 
 Surface and Volume Properties
  Accessible surface: 537.472  Positive charged surface: 173.489  Negative charged surface: 363.983  Volume: 279
  Hydrophobic surface: 377.724  Hydrophilic surface: 159.748
 
 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.