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ASINEX-ZINC00905254

 MMsINC code: MMs00214573
Type: Neutral
Formula: C15H16N6OS2
SMILES:   s1cc(nc1NC(=O)CSc1nnc(n1CC)-c1cccnc1)C
InChI:   InChI=1/C15H16N6OS2/c1-3-21-13(11-5-4-6-16-7-11)19-20-15(21)24-9-12(22)18-14-17-10(2)8-23-14/h4-8H,3,9H2,1-2H3,(H,17,18,22)

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Potential Energy
Epot(MMFF94)=72.8161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.466 g/mol  logS: -5.03645  SlogP: 3.12212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00993025  Sterimol/B1: 2.16032  Sterimol/B2: 2.4914  Sterimol/B3: 3.42923
  Sterimol/B4: 6.94699  Sterimol/L: 21.0677 
 
 Surface and Volume Properties
  Accessible surface: 604.354  Positive charged surface: 374.479  Negative charged surface: 229.874  Volume: 318.125
  Hydrophobic surface: 432.087  Hydrophilic surface: 172.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.