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NCID-ZINC05125050

 MMsINC code: MMs02444159
Type: Neutral
Formula: C12H9N3O5S
SMILES:   S(Nc1ccc(O)cc1)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1
InChI:   InChI=1/C12H9N3O5S/c16-9-3-1-8(2-4-9)13-21-10-5-6-11(14(17)18)12(7-10)15(19)20/h1-7,13,16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.286 g/mol  logS: -5.14594  SlogP: 3.3278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202139  Sterimol/B1: 2.16443  Sterimol/B2: 3.593  Sterimol/B3: 3.59423
  Sterimol/B4: 5.5446  Sterimol/L: 16.4051 
 
 Surface and Volume Properties
  Accessible surface: 502.76  Positive charged surface: 187.026  Negative charged surface: 315.734  Volume: 245.25
  Hydrophobic surface: 294.347  Hydrophilic surface: 208.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.