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ENAMINE-ZINC03426460

 MMsINC code: MMs01434775
Type: Neutral
Formula: C25H34N2O5S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(OCC(=O)N(Cc1ccccc1)C(C)(C)C)=
O
InChI:   InChI=1/C25H34N2O5S/c1-7-26(8-2)33(30,31)22-16-21(15-14-19(22)3)24(29)32-18-23(28)27(25(4,5)6)17-20-12-10-9-11-13-20/h9-16H,7-8,17-18H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.622 g/mol  logS: -5.31117  SlogP: 4.27602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922962  Sterimol/B1: 2.5667  Sterimol/B2: 4.57367  Sterimol/B3: 6.20254
  Sterimol/B4: 7.03512  Sterimol/L: 18.3275 
 
 Surface and Volume Properties
  Accessible surface: 755.56  Positive charged surface: 454.26  Negative charged surface: 301.3  Volume: 459
  Hydrophobic surface: 565.493  Hydrophilic surface: 190.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.