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ENAMINE-ZINC06560511

 MMsINC code: MMs01674383
Type: Neutral
Formula: C13H18N2S
SMILES:   S\1CCN(C)/C/1=N/c1ccccc1C(C)C
InChI:   InChI=1/C13H18N2S/c1-10(2)11-6-4-5-7-12(11)14-13-15(3)8-9-16-13/h4-7,10H,8-9H2,1-3H3/b14-13-

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Potential Energy
Epot(MMFF94)=39.6125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.367 g/mol  logS: -3.96334  SlogP: 3.4761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146658  Sterimol/B1: 2.5441  Sterimol/B2: 2.74921  Sterimol/B3: 4.51095
  Sterimol/B4: 7.27251  Sterimol/L: 11.7381 
 
 Surface and Volume Properties
  Accessible surface: 464.379  Positive charged surface: 340.255  Negative charged surface: 124.124  Volume: 244.125
  Hydrophobic surface: 382.564  Hydrophilic surface: 81.815
 
 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.