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CHEMBRIDGE-ZINC04901922

 MMsINC code: MMs00809707
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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Potential Energy
Epot(MMFF94)=98.1516 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: 0.0653043  Sterimol/B1: 2.81834  Sterimol/B2: 3.82206  Sterimol/B3: 4.18295
  Sterimol/B4: 5.01134  Sterimol/L: 15.0548 
 
 Surface and Volume Properties
  Accessible surface: 488.842  Positive charged surface: 251.45  Negative charged surface: 237.392  Volume: 263.25
  Hydrophobic surface: 252.767  Hydrophilic surface: 236.075
 
 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.