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ENAMINE-ZINC03227189

 MMsINC code: MMs01316883
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)=117.078 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: 0.0748108  Sterimol/B1: 2.38056  Sterimol/B2: 3.24673  Sterimol/B3: 4.85444
  Sterimol/B4: 6.01326  Sterimol/L: 14.0818 
 
 Surface and Volume Properties
  Accessible surface: 468.184  Positive charged surface: 318.243  Negative charged surface: 149.941  Volume: 259.75
  Hydrophobic surface: 391.22  Hydrophilic surface: 76.964
 
 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.