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MAYBRIDGE-ZINC00166894

 MMsINC code: MMs02145337
Type: Neutral
Formula: C14H18N2S
SMILES:   S1\C(\NC(C)(C)C1=C)=N/c1cc(cc(c1)C)C
InChI:   InChI=1/C14H18N2S/c1-9-6-10(2)8-12(7-9)15-13-16-14(4,5)11(3)17-13/h6-8H,3H2,1-2,4-5H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.378 g/mol  logS: -4.44675  SlogP: 3.91964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738063  Sterimol/B1: 1.98736  Sterimol/B2: 3.05171  Sterimol/B3: 3.8335
  Sterimol/B4: 7.04422  Sterimol/L: 13.7152 
 
 Surface and Volume Properties
  Accessible surface: 491.305  Positive charged surface: 298.776  Negative charged surface: 192.528  Volume: 254.75
  Hydrophobic surface: 365.313  Hydrophilic surface: 125.992
 
 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.