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ENAMINE-ZINC04524496

 MMsINC code: MMs01545829
Type: Neutral
Formula: C20H26N2O4S
SMILES:   S(Cc1c(noc1C)C)c1ccccc1C(OCC(=O)NC(CCC)C)=O
InChI:   InChI=1/C20H26N2O4S/c1-5-8-13(2)21-19(23)11-25-20(24)16-9-6-7-10-18(16)27-12-17-14(3)22-26-15(17)4/h6-7,9-10,13H,5,8,11-12H2,1-4H3,(H,21,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.504 g/mol  logS: -5.37302  SlogP: 4.31174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775295  Sterimol/B1: 2.82141  Sterimol/B2: 2.86116  Sterimol/B3: 6.12883
  Sterimol/B4: 8.94572  Sterimol/L: 18.4446 
 
 Surface and Volume Properties
  Accessible surface: 710.853  Positive charged surface: 439.517  Negative charged surface: 271.336  Volume: 380.25
  Hydrophobic surface: 553.875  Hydrophilic surface: 156.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.