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ENAMINE-ZINC06530332

 MMsINC code: MMs01667721
Type: Ionized
Formula: C26H32NO2S+
SMILES:   S(C)c1ccc(cc1)C[NH+](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/p+1/t24-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.613 g/mol  logS: -6.20316  SlogP: 4.26062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105835  Sterimol/B1: 2.34814  Sterimol/B2: 3.54376  Sterimol/B3: 6.23469
  Sterimol/B4: 10.2148  Sterimol/L: 18.8168 
 
 Surface and Volume Properties
  Accessible surface: 783.281  Positive charged surface: 501.397  Negative charged surface: 281.884  Volume: 444.5
  Hydrophobic surface: 695.268  Hydrophilic surface: 88.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01667720
ENAMINE-ZINC06530332