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ASINEX-ZINC05002975

 MMsINC code: MMs00432441
Type: Neutral
Formula: C13H13N3O4S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1N)c1ccc(cc1)C
InChI:   InChI=1/C13H13N3O4S/c1-9-2-5-11(6-3-9)21(19,20)15-13-7-4-10(16(17)18)8-12(13)14/h2-8,15H,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.33 g/mol  logS: -4.03175  SlogP: 2.28622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22876  Sterimol/B1: 3.05225  Sterimol/B2: 3.4865  Sterimol/B3: 5.19829
  Sterimol/B4: 7.24236  Sterimol/L: 12.946 
 
 Surface and Volume Properties
  Accessible surface: 491.527  Positive charged surface: 234.412  Negative charged surface: 257.115  Volume: 256.5
  Hydrophobic surface: 282.611  Hydrophilic surface: 208.916
 
 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.