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ENAMINE-ZINC06846345

 MMsINC code: MMs01703930
Type: Neutral
Formula: C17H19N5OS2
SMILES:   s1c2c(nc1C(N(C(=O)CSc1nncn1CC=C)C)C)cccc2
InChI:   InChI=1/C17H19N5OS2/c1-4-9-22-11-18-20-17(22)24-10-15(23)21(3)12(2)16-19-13-7-5-6-8-14(13)25-16/h4-8,11-12H,1,9-10H2,2-3H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=76.5845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.505 g/mol  logS: -4.67538  SlogP: 3.7474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759171  Sterimol/B1: 2.14402  Sterimol/B2: 2.30916  Sterimol/B3: 5.52108
  Sterimol/B4: 8.31568  Sterimol/L: 17.8954 
 
 Surface and Volume Properties
  Accessible surface: 641.328  Positive charged surface: 376.738  Negative charged surface: 264.59  Volume: 342.75
  Hydrophobic surface: 438.523  Hydrophilic surface: 202.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.