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PUBCHEM-ZINC05041603

 MMsINC code: MMs03191776
Type: Neutral
Formula: C11H13N3O2S
SMILES:   S=C(Nc1ccc(cc1[N+](=O)[O-])C)NCC=C
InChI:   InChI=1/C11H13N3O2S/c1-3-6-12-11(17)13-9-5-4-8(2)7-10(9)14(15)16/h3-5,7H,1,6H2,2H3,(H2,12,13,17)

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Potential Energy
Epot(MMFF94)=84.1048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.31 g/mol  logS: -4.40521  SlogP: 2.37562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221205  Sterimol/B1: 2.59672  Sterimol/B2: 3.02179  Sterimol/B3: 3.27825
  Sterimol/B4: 6.27279  Sterimol/L: 15.4578 
 
 Surface and Volume Properties
  Accessible surface: 469.263  Positive charged surface: 236.883  Negative charged surface: 232.381  Volume: 229.625
  Hydrophobic surface: 258.724  Hydrophilic surface: 210.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.