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ENAMINE-ZINC06530332

 MMsINC code: MMs01667720
Type: Neutral
Formula: C26H31NO2S
SMILES:   S(C)c1ccc(cc1)CN(CC(O)COC(c1ccc(cc1)C)c1ccccc1)C
InChI:   InChI=1/C26H31NO2S/c1-20-9-13-23(14-10-20)26(22-7-5-4-6-8-22)29-19-24(28)18-27(2)17-21-11-15-25(30-3)16-12-21/h4-16,24,26,28H,17-19H2,1-3H3/t24-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.605 g/mol  logS: -6.22755  SlogP: 5.67772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102273  Sterimol/B1: 2.28707  Sterimol/B2: 3.33327  Sterimol/B3: 6.04735
  Sterimol/B4: 9.98681  Sterimol/L: 19.0768 
 
 Surface and Volume Properties
  Accessible surface: 775.81  Positive charged surface: 486.774  Negative charged surface: 289.036  Volume: 436.25
  Hydrophobic surface: 691.738  Hydrophilic surface: 84.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01667721
ENAMINE-ZINC06530332