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ASINEX-ZINC02274602

 MMsINC code: MMs00267200
Type: Neutral
Formula: C15H21N3OS2
SMILES:   s1c2c(CC(OC2)(CC)C)c2c1nc(SCCC)nc2N
InChI:   InChI=1/C15H21N3OS2/c1-4-6-20-14-17-12(16)11-9-7-15(3,5-2)19-8-10(9)21-13(11)18-14/h4-8H2,1-3H3,(H2,16,17,18)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=51.2537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.485 g/mol  logS: -6.04611  SlogP: 4.28337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312692  Sterimol/B1: 2.63588  Sterimol/B2: 3.13754  Sterimol/B3: 3.3433
  Sterimol/B4: 6.68028  Sterimol/L: 17.7788 
 
 Surface and Volume Properties
  Accessible surface: 565.397  Positive charged surface: 362.837  Negative charged surface: 196.582  Volume: 302.625
  Hydrophobic surface: 354.909  Hydrophilic surface: 210.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.