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ENAMINE-ZINC06560498

 MMsINC code: MMs01674373
Type: Neutral
Formula: C16H26N2S
SMILES:   S(\C(=N/C)\NC)Cc1c(cc(cc1C)C(C)(C)C)C
InChI:   InChI=1/C16H26N2S/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-19-15(17-6)18-7/h8-9H,10H2,1-7H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.464 g/mol  logS: -5.64104  SlogP: 4.30574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116797  Sterimol/B1: 2.28404  Sterimol/B2: 3.86651  Sterimol/B3: 4.75897
  Sterimol/B4: 7.27982  Sterimol/L: 15.1827 
 
 Surface and Volume Properties
  Accessible surface: 558.484  Positive charged surface: 423.164  Negative charged surface: 135.32  Volume: 303.5
  Hydrophobic surface: 465.27  Hydrophilic surface: 93.214
 
 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.