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CHEMBRIDGE-ZINC00452872

 MMsINC code: MMs00619308
Type: Neutral
Formula: C14H9N3O5S
SMILES:   S(CC(=O)c1cc([N+](=O)[O-])ccc1)c1oc(nn1)-c1occc1
InChI:   InChI=1/C14H9N3O5S/c18-11(9-3-1-4-10(7-9)17(19)20)8-23-14-16-15-13(22-14)12-5-2-6-21-12/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.308 g/mol  logS: -7.43198  SlogP: 3.2128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00188755  Sterimol/B1: 2.37369  Sterimol/B2: 2.37541  Sterimol/B3: 2.56152
  Sterimol/B4: 5.96645  Sterimol/L: 19.8471 
 
 Surface and Volume Properties
  Accessible surface: 553.029  Positive charged surface: 214.252  Negative charged surface: 338.777  Volume: 269.375
  Hydrophobic surface: 312.206  Hydrophilic surface: 240.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.