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ENAMINE-ZINC03885826

 MMsINC code: MMs01527530
Type: Neutral
Formula: C12H11ClN4O4S
SMILES:   Clc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NN
InChI:   InChI=1/C12H11ClN4O4S/c13-9-3-1-2-4-10(9)16-22(20,21)12-7-8(17(18)19)5-6-11(12)15-14/h1-7,15-16H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.763 g/mol  logS: -4.27205  SlogP: 2.3346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288174  Sterimol/B1: 3.88501  Sterimol/B2: 4.50312  Sterimol/B3: 4.64486
  Sterimol/B4: 6.72695  Sterimol/L: 10.7416 
 
 Surface and Volume Properties
  Accessible surface: 498.289  Positive charged surface: 200.68  Negative charged surface: 297.609  Volume: 265.125
  Hydrophobic surface: 280.994  Hydrophilic surface: 217.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.