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ASINEX-ZINC04966547

 MMsINC code: MMs00415293
Type: Neutral
Formula: C11H10N4O4S
SMILES:   S(CC(O)=O)c1nnc(n1C)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C11H10N4O4S/c1-14-10(12-13-11(14)20-6-9(16)17)7-3-2-4-8(5-7)15(18)19/h2-5H,6H2,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.291 g/mol  logS: -4.97226  SlogP: 1.9262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108211  Sterimol/B1: 2.11645  Sterimol/B2: 2.7836  Sterimol/B3: 2.96727
  Sterimol/B4: 6.13872  Sterimol/L: 16.8071 
 
 Surface and Volume Properties
  Accessible surface: 483.901  Positive charged surface: 238.348  Negative charged surface: 245.552  Volume: 242.5
  Hydrophobic surface: 233.35  Hydrophilic surface: 250.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00415294
ASINEX-ZINC04966547