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PUBCHEM-ZINC05344481

 MMsINC code: MMs03245230
Type: Neutral
Formula: C12H8ClN3O6S
SMILES:   Clc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChI:   InChI=1/C12H8ClN3O6S/c13-8-1-4-10(5-2-8)23(21,22)14-11-6-3-9(15(17)18)7-12(11)16(19)20/h1-7,14H

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Potential Energy
Epot(MMFF94)=78.6572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.73 g/mol  logS: -5.36147  SlogP: 2.9572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26496  Sterimol/B1: 4.02269  Sterimol/B2: 4.36621  Sterimol/B3: 4.94879
  Sterimol/B4: 5.49104  Sterimol/L: 12.6452 
 
 Surface and Volume Properties
  Accessible surface: 501.255  Positive charged surface: 143.632  Negative charged surface: 357.623  Volume: 261.875
  Hydrophobic surface: 277.025  Hydrophilic surface: 224.23
 
 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.