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ENAMINE-ZINC05610982

 MMsINC code: MMs01627355
Type: Neutral
Formula: C15H18N2S
SMILES:   S1CCN=C1\C=C\1/N(c2c(cccc2)C/1(C)C)C
InChI:   InChI=1/C15H18N2S/c1-15(2)11-6-4-5-7-12(11)17(3)13(15)10-14-16-8-9-18-14/h4-7,10H,8-9H2,1-3H3/b13-10-

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Potential Energy
Epot(MMFF94)=101.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.389 g/mol  logS: -4.09387  SlogP: 3.4432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091688  Sterimol/B1: 2.28195  Sterimol/B2: 2.50701  Sterimol/B3: 4.89775
  Sterimol/B4: 6.96909  Sterimol/L: 13.9233 
 
 Surface and Volume Properties
  Accessible surface: 474.317  Positive charged surface: 318.495  Negative charged surface: 155.822  Volume: 260.875
  Hydrophobic surface: 385.336  Hydrophilic surface: 88.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.