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ENAMINE-ZINC06787162

 MMsINC code: MMs01697066
Type: Neutral
Formula: C14H17N3S2
SMILES:   s1c(nnc1SCC=C)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C14H17N3S2/c1-4-9-18-14-17-16-13(19-14)15-12-7-5-11(6-8-12)10(2)3/h4-8,10H,1,9H2,2-3H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=47.4752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.443 g/mol  logS: -6.56714  SlogP: 4.6832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333031  Sterimol/B1: 2.51394  Sterimol/B2: 3.02829  Sterimol/B3: 4.3974
  Sterimol/B4: 5.57451  Sterimol/L: 18.3769 
 
 Surface and Volume Properties
  Accessible surface: 557.142  Positive charged surface: 304.276  Negative charged surface: 252.867  Volume: 282.5
  Hydrophobic surface: 360.348  Hydrophilic surface: 196.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.