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ENAMINE-ZINC06530331

 MMsINC code: MMs01667719
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)=89.0106 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: 0.101882  Sterimol/B1: 2.10379  Sterimol/B2: 4.14855  Sterimol/B3: 6.18954
  Sterimol/B4: 10.2528  Sterimol/L: 18.7484 
 
 Surface and Volume Properties
  Accessible surface: 779.432  Positive charged surface: 497.682  Negative charged surface: 281.751  Volume: 445.75
  Hydrophobic surface: 684.941  Hydrophilic surface: 94.491
 
 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:


MMs01667718
ENAMINE-ZINC06530331