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ASINEX-ZINC04967855

 MMsINC code: MMs00416732
Type: Neutral
Formula: C16H15N5OS2
SMILES:   s1c(nnc1NC(=O)CSc1nc(ccn1)-c1ccccc1)CC
InChI:   InChI=1/C16H15N5OS2/c1-2-14-20-21-16(24-14)19-13(22)10-23-15-17-9-8-12(18-15)11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,19,21,22)

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Potential Energy
Epot(MMFF94)=52.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.462 g/mol  logS: -6.43476  SlogP: 3.28827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00789633  Sterimol/B1: 2.05061  Sterimol/B2: 3.47016  Sterimol/B3: 4.22734
  Sterimol/B4: 5.60256  Sterimol/L: 21.9355 
 
 Surface and Volume Properties
  Accessible surface: 624.808  Positive charged surface: 355.007  Negative charged surface: 263.813  Volume: 316.875
  Hydrophobic surface: 441.811  Hydrophilic surface: 182.997
 
 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.