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ASINEX-ZINC06679080

 MMsINC code: MMs00443205
Type: Neutral
Formula: C19H19N3OS2
SMILES:   S1C(C)C(=O)Nc2n(nc(c2C1c1sccc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C19H19N3OS2/c1-11-6-8-14(9-7-11)22-18-16(12(2)21-22)17(15-5-4-10-24-15)25-13(3)19(23)20-18/h4-10,13,17H,1-3H3,(H,20,23)/t13-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=168.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.513 g/mol  logS: -5.85551  SlogP: 4.80934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723756  Sterimol/B1: 3.35559  Sterimol/B2: 4.00784  Sterimol/B3: 4.25601
  Sterimol/B4: 6.33552  Sterimol/L: 16.3238 
 
 Surface and Volume Properties
  Accessible surface: 583.262  Positive charged surface: 302.083  Negative charged surface: 281.18  Volume: 337.625
  Hydrophobic surface: 479.456  Hydrophilic surface: 103.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.