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MAYBRIDGE-ZINC03128799

 MMsINC code: MMs02160998
Type: Neutral
Formula: C13H9ClN2O6S
SMILES:   Clc1ccc(S(=O)(=O)c2c(cc([N+](=O)[O-])cc2[N+](=O)[O-])C)cc1
InChI:   InChI=1/C13H9ClN2O6S/c1-8-6-10(15(17)18)7-12(16(19)20)13(8)23(21,22)11-4-2-9(14)3-5-11/h2-7H,1H3

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Potential Energy
Epot(MMFF94)=112.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.742 g/mol  logS: -5.82465  SlogP: 3.29762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174488  Sterimol/B1: 2.37587  Sterimol/B2: 3.54598  Sterimol/B3: 5.24302
  Sterimol/B4: 7.45026  Sterimol/L: 14.3708 
 
 Surface and Volume Properties
  Accessible surface: 490.88  Positive charged surface: 134.804  Negative charged surface: 356.076  Volume: 268
  Hydrophobic surface: 302.101  Hydrophilic surface: 188.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.