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PUBCHEM-ZINC05034946

 MMsINC code: MMs03191289
Type: Neutral
Formula: C13H9N3O4S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)c1oc(nn1)-c1occc1
InChI:   InChI=1/C13H9N3O4S/c17-16(18)10-5-3-9(4-6-10)8-21-13-15-14-12(20-13)11-2-1-7-19-11/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.298 g/mol  logS: -7.10063  SlogP: 3.7965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313206  Sterimol/B1: 3.27144  Sterimol/B2: 3.61159  Sterimol/B3: 3.61811
  Sterimol/B4: 3.61932  Sterimol/L: 18.8901 
 
 Surface and Volume Properties
  Accessible surface: 518.809  Positive charged surface: 206.599  Negative charged surface: 312.209  Volume: 251.75
  Hydrophobic surface: 311.73  Hydrophilic surface: 207.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.