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ENAMINE-ZINC04525607

 MMsINC code: MMs01546317
Type: Neutral
Formula: C19H28N2O6S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1OC)C(OCC(=O)NC(C(C)C)C)=O
InChI:   InChI=1/C19H28N2O6S/c1-13(2)14(3)20-18(22)12-27-19(23)15-7-8-16(26-4)17(11-15)28(24,25)21-9-5-6-10-21/h7-8,11,13-14H,5-6,9-10,12H2,1-4H3,(H,20,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.507 g/mol  logS: -3.51346  SlogP: 1.7972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467482  Sterimol/B1: 2.71896  Sterimol/B2: 4.52445  Sterimol/B3: 5.37007
  Sterimol/B4: 5.41179  Sterimol/L: 20.6237 
 
 Surface and Volume Properties
  Accessible surface: 702.112  Positive charged surface: 480.777  Negative charged surface: 221.336  Volume: 383.25
  Hydrophobic surface: 506.41  Hydrophilic surface: 195.702
 
 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.