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PUBCHEM-ZINC04313793

 MMsINC code: MMs03113265
Type: Neutral
Formula: C12H11N3O4S
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)c1ccccc1OCC
InChI:   InChI=1/C12H11N3O4S/c1-2-19-9-6-4-3-5-8(9)11(16)14-12-13-7-10(20-12)15(17)18/h3-7H,2H2,1H3,(H,13,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.303 g/mol  logS: -4.30532  SlogP: 2.7023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00780278  Sterimol/B1: 2.02937  Sterimol/B2: 2.37732  Sterimol/B3: 2.37957
  Sterimol/B4: 8.90901  Sterimol/L: 14.9779 
 
 Surface and Volume Properties
  Accessible surface: 503.612  Positive charged surface: 266.943  Negative charged surface: 236.668  Volume: 245.875
  Hydrophobic surface: 339.37  Hydrophilic surface: 164.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.