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ENAMINE-ZINC05020011

 MMsINC code: MMs01576162
Type: Neutral
Formula: C17H25NOS
SMILES:   S(CC(=O)NC1CCC(CC1)C)c1ccc(cc1C)C
InChI:   InChI=1/C17H25NOS/c1-12-4-7-15(8-5-12)18-17(19)11-20-16-9-6-13(2)10-14(16)3/h6,9-10,12,15H,4-5,7-8,11H2,1-3H3,(H,18,19)/t12-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.459 g/mol  logS: -5.1996  SlogP: 4.09044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050602  Sterimol/B1: 2.30717  Sterimol/B2: 3.85774  Sterimol/B3: 4.00955
  Sterimol/B4: 6.58213  Sterimol/L: 16.5319 
 
 Surface and Volume Properties
  Accessible surface: 567.819  Positive charged surface: 380.232  Negative charged surface: 187.587  Volume: 304.375
  Hydrophobic surface: 490.639  Hydrophilic surface: 77.18
 
 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.