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ASINEX-ZINC04736066

 MMsINC code: MMs00367785
Type: Neutral
Formula: C17H19N5OS2
SMILES:   s1cc(nc1NC(=O)C(Sc1nnc(n1C)-c1ccc(cc1)C)C)C
InChI:   InChI=1/C17H19N5OS2/c1-10-5-7-13(8-6-10)14-20-21-17(22(14)4)25-12(3)15(23)19-16-18-11(2)9-24-16/h5-9,12H,1-4H3,(H,18,19,23)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=74.0057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.505 g/mol  logS: -6.76851  SlogP: 4.03394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197108  Sterimol/B1: 3.00097  Sterimol/B2: 3.65781  Sterimol/B3: 4.3958
  Sterimol/B4: 4.40959  Sterimol/L: 22.0215 
 
 Surface and Volume Properties
  Accessible surface: 640.539  Positive charged surface: 372.796  Negative charged surface: 267.743  Volume: 341.75
  Hydrophobic surface: 495.393  Hydrophilic surface: 145.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.