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ENAMINE-ZINC06063597

 MMsINC code: MMs01652523
Type: Neutral
Formula: C17H17N5OS2
SMILES:   s1cc(nc1N(C(=O)CSc1nncn1C)CC=C)-c1ccccc1
InChI:   InChI=1/C17H17N5OS2/c1-3-9-22(15(23)11-25-17-20-18-12-21(17)2)16-19-14(10-24-16)13-7-5-4-6-8-13/h3-8,10,12H,1,9,11H2,2H3

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Potential Energy
Epot(MMFF94)=67.4804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.489 g/mol  logS: -5.75375  SlogP: 3.6091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208242  Sterimol/B1: 2.35329  Sterimol/B2: 2.97599  Sterimol/B3: 3.21565
  Sterimol/B4: 9.90665  Sterimol/L: 18.4034 
 
 Surface and Volume Properties
  Accessible surface: 622.82  Positive charged surface: 357.859  Negative charged surface: 264.961  Volume: 342.125
  Hydrophobic surface: 461.132  Hydrophilic surface: 161.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.