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IBS-ZINC04071271

 MMsINC code: MMs01878251
Type: Neutral
Formula: C10H12N4O2S
SMILES:   S=C(NCC=C)NNc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H12N4O2S/c1-2-7-11-10(17)13-12-8-3-5-9(6-4-8)14(15)16/h2-6,12H,1,7H2,(H2,11,13,17)

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Potential Energy
Epot(MMFF94)=64.0159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.298 g/mol  logS: -3.44701  SlogP: 1.5718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132759  Sterimol/B1: 2.27893  Sterimol/B2: 2.6651  Sterimol/B3: 3.15216
  Sterimol/B4: 6.58863  Sterimol/L: 15.9152 
 
 Surface and Volume Properties
  Accessible surface: 474.927  Positive charged surface: 205.994  Negative charged surface: 268.932  Volume: 224.5
  Hydrophobic surface: 227.437  Hydrophilic surface: 247.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.