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ENAMINE-ZINC02643553

 MMsINC code: MMs01270425
Type: Neutral
Formula: C17H11N3OS
SMILES:   s1c2N=C(NC(=O)c2cc1-c1ccccc1)c1cccnc1
InChI:   InChI=1/C17H11N3OS/c21-16-13-9-14(11-5-2-1-3-6-11)22-17(13)20-15(19-16)12-7-4-8-18-10-12/h1-10H,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=63.2846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.361 g/mol  logS: -5.0614  SlogP: 3.6318  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.79155e-07  Sterimol/B1: 2.18273  Sterimol/B2: 2.18727  Sterimol/B3: 3.65027
  Sterimol/B4: 5.39002  Sterimol/L: 18.1548 
 
 Surface and Volume Properties
  Accessible surface: 523.101  Positive charged surface: 275.834  Negative charged surface: 247.267  Volume: 278.5
  Hydrophobic surface: 428.261  Hydrophilic surface: 94.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.