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ENAMINE-ZINC03382257

 MMsINC code: MMs01407709
Type: Neutral
Formula: C22H26N2O4S
SMILES:   s1c2CCC(Cc2cc1C(OCC(=O)N(CC(=O)Nc1ccc(cc1)C)C)=O)C
InChI:   InChI=1/C22H26N2O4S/c1-14-4-7-17(8-5-14)23-20(25)12-24(3)21(26)13-28-22(27)19-11-16-10-15(2)6-9-18(16)29-19/h4-5,7-8,11,15H,6,9-10,12-13H2,1-3H3,(H,23,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -5.71424  SlogP: 3.43516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306075  Sterimol/B1: 2.25147  Sterimol/B2: 2.33604  Sterimol/B3: 4.90467
  Sterimol/B4: 9.75157  Sterimol/L: 22.1222 
 
 Surface and Volume Properties
  Accessible surface: 738.492  Positive charged surface: 489.054  Negative charged surface: 249.438  Volume: 398.5
  Hydrophobic surface: 604.021  Hydrophilic surface: 134.471
 
 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.