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ASINEX-ZINC04998996

 MMsINC code: MMs00428022
Type: Neutral
Formula: C17H16N6OS
SMILES:   s1cccc1C1n2nnnc2NC(C)=C1C(=O)NCc1ccccc1
InChI:   InChI=1/C17H16N6OS/c1-11-14(16(24)18-10-12-6-3-2-4-7-12)15(13-8-5-9-25-13)23-17(19-11)20-21-22-23/h2-9,15H,10H2,1H3,(H,18,24)(H,19,20,22)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=54.3542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.422 g/mol  logS: -3.87987  SlogP: 2.7018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144185  Sterimol/B1: 2.226  Sterimol/B2: 2.47639  Sterimol/B3: 6.25367
  Sterimol/B4: 7.90434  Sterimol/L: 15.3809 
 
 Surface and Volume Properties
  Accessible surface: 584.643  Positive charged surface: 287.711  Negative charged surface: 262.541  Volume: 315.375
  Hydrophobic surface: 467.163  Hydrophilic surface: 117.48
 
 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: no related molecules available.