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ENAMINE-ZINC03580431

 MMsINC code: MMs01517295
Type: Neutral
Formula: C19H26N2O4S
SMILES:   s1c2c(CCCC2)c(C(OCC(=O)N2CCCCCC2)=O)c1NC(=O)C
InChI:   InChI=1/C19H26N2O4S/c1-13(22)20-18-17(14-8-4-5-9-15(14)26-18)19(24)25-12-16(23)21-10-6-2-3-7-11-21/h2-12H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.493 g/mol  logS: -4.05238  SlogP: 3.14464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076265  Sterimol/B1: 2.11422  Sterimol/B2: 3.98091  Sterimol/B3: 4.1351
  Sterimol/B4: 10.9707  Sterimol/L: 15.6897 
 
 Surface and Volume Properties
  Accessible surface: 649.474  Positive charged surface: 455.752  Negative charged surface: 193.722  Volume: 355.125
  Hydrophobic surface: 547.386  Hydrophilic surface: 102.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.