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ASINEX-ZINC04299268

 MMsINC code: MMs00323478
Type: Neutral
Formula: C10H8N2O2S
SMILES:   s1cc(nc1-c1ccncc1)CC(O)=O
InChI:   InChI=1/C10H8N2O2S/c13-9(14)5-8-6-15-10(12-8)7-1-3-11-4-2-7/h1-4,6H,5H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=36.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.252 g/mol  logS: -1.86582  SlogP: 1.83217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032403  Sterimol/B1: 2.71267  Sterimol/B2: 3.29119  Sterimol/B3: 3.71722
  Sterimol/B4: 5.20175  Sterimol/L: 12.7841 
 
 Surface and Volume Properties
  Accessible surface: 407.597  Positive charged surface: 252.216  Negative charged surface: 155.38  Volume: 193.5
  Hydrophobic surface: 286.507  Hydrophilic surface: 121.09
 
 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


MMs00323479
ASINEX-ZINC04299268