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ASINEX-ZINC00296771

 MMsINC code: MMs00112396
Type: Neutral
Formula: C13H13N3O2S
SMILES:   S(CC(O)=O)c1nnc(n1CC=C)-c1ccccc1
InChI:   InChI=1/C13H13N3O2S/c1-2-8-16-12(10-6-4-3-5-7-10)14-15-13(16)19-9-11(17)18/h2-7H,1,8-9H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=54.4873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.332 g/mol  logS: -4.67826  SlogP: 2.5742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257826  Sterimol/B1: 2.16894  Sterimol/B2: 2.32065  Sterimol/B3: 3.34946
  Sterimol/B4: 7.85914  Sterimol/L: 16.2491 
 
 Surface and Volume Properties
  Accessible surface: 494.691  Positive charged surface: 270.21  Negative charged surface: 224.48  Volume: 251
  Hydrophobic surface: 281.23  Hydrophilic surface: 213.461
 
 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


MMs00112397
ASINEX-ZINC00296771