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ASINEX-ZINC01216142

 MMsINC code: MMs00231458
Type: Neutral
Formula: C17H16N4OS2
SMILES:   s1cc(nc1NC(=O)CSc1nc(cc(n1)C)C)-c1ccccc1
InChI:   InChI=1/C17H16N4OS2/c1-11-8-12(2)19-16(18-11)24-10-15(22)21-17-20-14(9-23-17)13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=53.7118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.474 g/mol  logS: -6.40064  SlogP: 3.94774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00365835  Sterimol/B1: 1.969  Sterimol/B2: 2.5123  Sterimol/B3: 2.51516
  Sterimol/B4: 7.41166  Sterimol/L: 20.8051 
 
 Surface and Volume Properties
  Accessible surface: 627.212  Positive charged surface: 348.072  Negative charged surface: 279.14  Volume: 328.25
  Hydrophobic surface: 502.097  Hydrophilic surface: 125.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.