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ENAMINE-ZINC06623227

 MMsINC code: MMs01686876
Type: Neutral
Formula: C15H14N6O3S
SMILES:   S(=O)(=O)(Nc1ccc(-n2nnnc2)cc1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C15H14N6O3S/c1-11(22)17-12-4-8-15(9-5-12)25(23,24)18-13-2-6-14(7-3-13)21-10-16-19-20-21/h2-10,18H,1H3,(H,17,22)

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Potential Energy
Epot(MMFF94)=71.0746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.382 g/mol  logS: -2.92462  SlogP: 1.4215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115943  Sterimol/B1: 3.00756  Sterimol/B2: 3.9301  Sterimol/B3: 3.94579
  Sterimol/B4: 8.71722  Sterimol/L: 15.0982 
 
 Surface and Volume Properties
  Accessible surface: 565.009  Positive charged surface: 276.711  Negative charged surface: 255.036  Volume: 303.75
  Hydrophobic surface: 384.415  Hydrophilic surface: 180.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.