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ASINEX-ZINC05004394

 MMsINC code: MMs00433553
Type: Neutral
Formula: C13H13N3O4S
SMILES:   S(=O)(=O)(Nc1ccc(N)cc1[N+](=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C13H13N3O4S/c1-9-2-5-11(6-3-9)21(19,20)15-12-7-4-10(14)8-13(12)16(17)18/h2-8,15H,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3939 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: 0.235962  Sterimol/B1: 2.53767  Sterimol/B2: 4.17435  Sterimol/B3: 5.29422
  Sterimol/B4: 7.13892  Sterimol/L: 12.5184 
 
 Surface and Volume Properties
  Accessible surface: 489.954  Positive charged surface: 242.473  Negative charged surface: 247.481  Volume: 257.375
  Hydrophobic surface: 285.309  Hydrophilic surface: 204.645
 
 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.