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CHEMBRIDGE-ZINC04991718

 MMsINC code: MMs00823353
Type: Neutral
Formula: C10H7N3O4S
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])ccc2O)\C(=O)NC1=N
InChI:   InChI=1/C10H7N3O4S/c11-10-12-9(15)8(18-10)4-5-3-6(13(16)17)1-2-7(5)14/h1-4,14H,(H2,11,12,15)/b8-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.249 g/mol  logS: -3.7197  SlogP: 1.43907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525322  Sterimol/B1: 2.56826  Sterimol/B2: 3.23942  Sterimol/B3: 4.85491
  Sterimol/B4: 4.99814  Sterimol/L: 13.0018 
 
 Surface and Volume Properties
  Accessible surface: 434.403  Positive charged surface: 197.464  Negative charged surface: 236.939  Volume: 207
  Hydrophobic surface: 134.825  Hydrophilic surface: 299.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.