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MAYBRIDGE-ZINC00073112

 MMsINC code: MMs02127650
Type: Neutral
Formula: C14H20N2S
SMILES:   S\1CC(N/C/1=N\c1ccc(cc1)C(C)C)(C)C
InChI:   InChI=1/C14H20N2S/c1-10(2)11-5-7-12(8-6-11)15-13-16-14(3,4)9-17-13/h5-8,10H,9H2,1-4H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=42.9862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.394 g/mol  logS: -5.0372  SlogP: 3.9125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957765  Sterimol/B1: 2.37002  Sterimol/B2: 3.30719  Sterimol/B3: 4.71634
  Sterimol/B4: 5.24535  Sterimol/L: 13.8741 
 
 Surface and Volume Properties
  Accessible surface: 499.36  Positive charged surface: 312.216  Negative charged surface: 187.143  Volume: 261.5
  Hydrophobic surface: 353.413  Hydrophilic surface: 145.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.