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ENAMINE-ZINC03426368

 MMsINC code: MMs01434706
Type: Neutral
Formula: C12H9N3O2S
SMILES:   s1cc(nc1)-c1nc2c(n1CC(O)=O)cccc2
InChI:   InChI=1/C12H9N3O2S/c16-11(17)5-15-10-4-2-1-3-8(10)14-12(15)9-6-18-7-13-9/h1-4,6-7H,5H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=30.0535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.289 g/mol  logS: -3.21852  SlogP: 2.5108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539175  Sterimol/B1: 2.90378  Sterimol/B2: 3.30947  Sterimol/B3: 4.04793
  Sterimol/B4: 5.99148  Sterimol/L: 12.9427 
 
 Surface and Volume Properties
  Accessible surface: 449.785  Positive charged surface: 239.278  Negative charged surface: 210.507  Volume: 225.125
  Hydrophobic surface: 308.303  Hydrophilic surface: 141.482
 
 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


MMs01434707
ENAMINE-ZINC03426368