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ASINEX-ZINC05001782

 MMsINC code: MMs00431068
Type: Neutral
Formula: C17H24N4OS
SMILES:   S(C)c1nnc(n1C(C)C)CCNC(=O)c1ccc(cc1)CC
InChI:   InChI=1/C17H24N4OS/c1-5-13-6-8-14(9-7-13)16(22)18-11-10-15-19-20-17(23-4)21(15)12(2)3/h6-9,12H,5,10-11H2,1-4H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=48.8918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.472 g/mol  logS: -4.95141  SlogP: 3.21124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512526  Sterimol/B1: 3.6133  Sterimol/B2: 3.63274  Sterimol/B3: 3.69534
  Sterimol/B4: 5.0416  Sterimol/L: 20.2861 
 
 Surface and Volume Properties
  Accessible surface: 620.566  Positive charged surface: 380.868  Negative charged surface: 239.698  Volume: 334.375
  Hydrophobic surface: 451.407  Hydrophilic surface: 169.159
 
 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.