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ENAMINE-ZINC04601195

 MMsINC code: MMs01550308
Type: Neutral
Formula: C14H19N5OS2
SMILES:   s1cccc1-c1nnc(SC(C(=O)NC2CCCC2)C)n1N
InChI:   InChI=1/C14H19N5OS2/c1-9(13(20)16-10-5-2-3-6-10)22-14-18-17-12(19(14)15)11-7-4-8-21-11/h4,7-10H,2-3,5-6,15H2,1H3,(H,16,20)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=59.2614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.472 g/mol  logS: -5.35036  SlogP: 2.2598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360812  Sterimol/B1: 2.47843  Sterimol/B2: 2.80393  Sterimol/B3: 4.83374
  Sterimol/B4: 5.15895  Sterimol/L: 19.3873 
 
 Surface and Volume Properties
  Accessible surface: 578.787  Positive charged surface: 339.832  Negative charged surface: 238.955  Volume: 306.625
  Hydrophobic surface: 409.638  Hydrophilic surface: 169.149
 
 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.