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ENAMINE-ZINC03163594

 MMsINC code: MMs01291786
Type: Neutral
Formula: C12H10N2O2S
SMILES:   S(C(C(O)=O)c1ccccc1)c1ncncc1
InChI:   InChI=1/C12H10N2O2S/c15-12(16)11(9-4-2-1-3-5-9)17-10-6-7-13-8-14-10/h1-8,11H,(H,15,16)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=41.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.29 g/mol  logS: -3.38414  SlogP: 2.4901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129382  Sterimol/B1: 2.98372  Sterimol/B2: 3.5531  Sterimol/B3: 3.83061
  Sterimol/B4: 4.80805  Sterimol/L: 14.0058 
 
 Surface and Volume Properties
  Accessible surface: 443.043  Positive charged surface: 263.118  Negative charged surface: 179.925  Volume: 222.125
  Hydrophobic surface: 292.606  Hydrophilic surface: 150.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01291787
ENAMINE-ZINC03163594