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ENAMINE-ZINC03434739

 MMsINC code: MMs01439913
Type: Neutral
Formula: C17H28N2O2S
SMILES:   S=C(Nc1cc(OC)cc(OC)c1)NC(CC(C)(C)C)(C)C
InChI:   InChI=1/C17H28N2O2S/c1-16(2,3)11-17(4,5)19-15(22)18-12-8-13(20-6)10-14(9-12)21-7/h8-10H,11H2,1-7H3,(H2,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=257.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.489 g/mol  logS: -5.47465  SlogP: 4.205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988439  Sterimol/B1: 3.12955  Sterimol/B2: 3.98079  Sterimol/B3: 4.00289
  Sterimol/B4: 6.17253  Sterimol/L: 14.4161 
 
 Surface and Volume Properties
  Accessible surface: 561.87  Positive charged surface: 417.14  Negative charged surface: 144.73  Volume: 324.75
  Hydrophobic surface: 420.397  Hydrophilic surface: 141.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.