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PUBCHEM-ZINC02819715

 MMsINC code: MMs02932412
Type: Neutral
Formula: C13H13N3O4S
SMILES:   S=C1N(CC)C(=O)/C(/N1C)=C/c1cc([N+](=O)[O-])c(O)cc1
InChI:   InChI=1/C13H13N3O4S/c1-3-15-12(18)10(14(2)13(15)21)7-8-4-5-11(17)9(6-8)16(19)20/h4-7,17H,3H2,1-2H3/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.33 g/mol  logS: -4.49516  SlogP: 1.7201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656936  Sterimol/B1: 2.41846  Sterimol/B2: 2.97135  Sterimol/B3: 3.44919
  Sterimol/B4: 7.7511  Sterimol/L: 14.1462 
 
 Surface and Volume Properties
  Accessible surface: 496.94  Positive charged surface: 277.056  Negative charged surface: 219.884  Volume: 263
  Hydrophobic surface: 282.732  Hydrophilic surface: 214.208
 
 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.