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ASINEX-ZINC02058207

 MMsINC code: MMs00261678
Type: Neutral
Formula: C11H9N3O6S
SMILES:   S1CCC(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1=O
InChI:   InChI=1/C11H9N3O6S/c15-10(12-9-1-2-21-11(9)16)6-3-7(13(17)18)5-8(4-6)14(19)20/h3-5,9H,1-2H2,(H,12,15)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.274 g/mol  logS: -4.84127  SlogP: 1.2649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038983  Sterimol/B1: 3.08502  Sterimol/B2: 3.48899  Sterimol/B3: 4.00909
  Sterimol/B4: 6.77173  Sterimol/L: 14.6324 
 
 Surface and Volume Properties
  Accessible surface: 487.763  Positive charged surface: 183.268  Negative charged surface: 304.494  Volume: 240
  Hydrophobic surface: 199.625  Hydrophilic surface: 288.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.