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ENAMINE-ZINC05824677

 MMsINC code: MMs01641153
Type: Neutral
Formula: C15H11N3O2S
SMILES:   s1c2cc(ccc2nc1)C(=O)NNC(=O)c1ccccc1
InChI:   InChI=1/C15H11N3O2S/c19-14(10-4-2-1-3-5-10)17-18-15(20)11-6-7-12-13(8-11)21-9-16-12/h1-9H,(H,17,19)(H,18,20)

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Potential Energy
Epot(MMFF94)=79.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.338 g/mol  logS: -4.26851  SlogP: 2.3711  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.86433e-07  Sterimol/B1: 2.18401  Sterimol/B2: 2.18599  Sterimol/B3: 3.48756
  Sterimol/B4: 4.49171  Sterimol/L: 18.6266 
 
 Surface and Volume Properties
  Accessible surface: 519.505  Positive charged surface: 253.148  Negative charged surface: 266.357  Volume: 264.75
  Hydrophobic surface: 371.167  Hydrophilic surface: 148.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.