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ENAMINE-ZINC04601069

 MMsINC code: MMs01550279
Type: Neutral
Formula: C17H19N5OS2
SMILES:   s1cccc1-c1nnc(SC(C(=O)Nc2ccc(cc2)CC)C)n1N
InChI:   InChI=1/C17H19N5OS2/c1-3-12-6-8-13(9-7-12)19-16(23)11(2)25-17-21-20-15(22(17)18)14-5-4-10-24-14/h4-11H,3,18H2,1-2H3,(H,19,23)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=86.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.505 g/mol  logS: -7.20744  SlogP: 3.40207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227009  Sterimol/B1: 2.03534  Sterimol/B2: 3.26918  Sterimol/B3: 4.90348
  Sterimol/B4: 4.95313  Sterimol/L: 21.9869 
 
 Surface and Volume Properties
  Accessible surface: 643.393  Positive charged surface: 354.429  Negative charged surface: 288.964  Volume: 344
  Hydrophobic surface: 452.916  Hydrophilic surface: 190.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.