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OTAVA-ZINC05021181

 MMsINC code: MMs02587707
Type: Neutral
Formula: C12H11N3O4S
SMILES:   S(=O)(=O)(NNc1ccccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H11N3O4S/c16-15(17)11-7-4-8-12(9-11)20(18,19)14-13-10-5-2-1-3-6-10/h1-9,13-14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.303 g/mol  logS: -3.81688  SlogP: 1.9002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561836  Sterimol/B1: 2.94691  Sterimol/B2: 4.03486  Sterimol/B3: 4.1651
  Sterimol/B4: 5.69089  Sterimol/L: 14.23 
 
 Surface and Volume Properties
  Accessible surface: 491.635  Positive charged surface: 201.997  Negative charged surface: 289.638  Volume: 242.875
  Hydrophobic surface: 320.078  Hydrophilic surface: 171.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.