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ASINEX-ZINC00178625

 MMsINC code: MMs00085628
Type: Neutral
Formula: C14H15N3O2S
SMILES:   S(CC(O)=O)c1nnc(n1CC(C)=C)-c1ccccc1
InChI:   InChI=1/C14H15N3O2S/c1-10(2)8-17-13(11-6-4-3-5-7-11)15-16-14(17)20-9-12(18)19/h3-7H,1,8-9H2,2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=75.5038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.359 g/mol  logS: -4.69521  SlogP: 2.9643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397439  Sterimol/B1: 2.22006  Sterimol/B2: 2.745  Sterimol/B3: 4.14966
  Sterimol/B4: 7.12843  Sterimol/L: 16.2559 
 
 Surface and Volume Properties
  Accessible surface: 497.018  Positive charged surface: 274.488  Negative charged surface: 222.53  Volume: 268.375
  Hydrophobic surface: 297.153  Hydrophilic surface: 199.865
 
 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


MMs00085629
ASINEX-ZINC00178625