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ENAMINE-ZINC03395055

 MMsINC code: MMs01416333
Type: Neutral
Formula: C14H14N4OS2
SMILES:   s1cc(nc1NC(=O)CSc1nc2c(n1C)cccc2)C
InChI:   InChI=1/C14H14N4OS2/c1-9-7-20-13(15-9)17-12(19)8-21-14-16-10-5-3-4-6-11(10)18(14)2/h3-7H,8H2,1-2H3,(H,15,17,19)

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Potential Energy
Epot(MMFF94)=45.8231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.425 g/mol  logS: -5.10292  SlogP: 3.42822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00543986  Sterimol/B1: 2.50929  Sterimol/B2: 2.51249  Sterimol/B3: 3.64891
  Sterimol/B4: 5.62246  Sterimol/L: 19.0262 
 
 Surface and Volume Properties
  Accessible surface: 566.334  Positive charged surface: 334.954  Negative charged surface: 231.381  Volume: 286.125
  Hydrophobic surface: 436.293  Hydrophilic surface: 130.041
 
 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.