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ENAMINE-ZINC03289062

 MMsINC code: MMs01352150
Type: Neutral
Formula: C27H32N2O4S2
SMILES:   s1cccc1CC(N(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Cc1ccc(OC)cc1)C
InChI:   InChI=1/C27H32N2O4S2/c1-21(19-25-7-6-18-34-25)29(20-22-8-12-24(33-2)13-9-22)27(30)23-10-14-26(15-11-23)35(31,32)28-16-4-3-5-17-28/h6-15,18,21H,3-5,16-17,19-20H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=297.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.695 g/mol  logS: -5.87426  SlogP: 5.47127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13809  Sterimol/B1: 2.68909  Sterimol/B2: 6.23786  Sterimol/B3: 6.47483
  Sterimol/B4: 8.93331  Sterimol/L: 17.2741 
 
 Surface and Volume Properties
  Accessible surface: 771.916  Positive charged surface: 477.08  Negative charged surface: 294.837  Volume: 475.125
  Hydrophobic surface: 672.528  Hydrophilic surface: 99.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.