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ENAMINE-ZINC05212147

 MMsINC code: MMs01598207
Type: Neutral
Formula: C19H26N2O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C)c1ccc(cc1)C(OC(C(=O)NC1CC1)C)=O
InChI:   InChI=1/C19H26N2O5S/c1-13-9-11-21(12-10-13)27(24,25)17-7-3-15(4-8-17)19(23)26-14(2)18(22)20-16-5-6-16/h3-4,7-8,13-14,16H,5-6,9-12H2,1-2H3,(H,20,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.492 g/mol  logS: -4.0017  SlogP: 1.9311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429778  Sterimol/B1: 3.03922  Sterimol/B2: 3.13094  Sterimol/B3: 5.55759
  Sterimol/B4: 5.75196  Sterimol/L: 21.1904 
 
 Surface and Volume Properties
  Accessible surface: 687.155  Positive charged surface: 435.224  Negative charged surface: 251.931  Volume: 368.625
  Hydrophobic surface: 473.338  Hydrophilic surface: 213.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.