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ENAMINE-ZINC06558192

 MMsINC code: MMs01673501
Type: Neutral
Formula: C20H22N2O4S
SMILES:   s1cccc1C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C20H22N2O4S/c1-26-20(25)15(13-14-7-3-2-4-8-14)21-18(23)16-9-5-11-22(16)19(24)17-10-6-12-27-17/h2-4,6-8,10,12,15-16H,5,9,11,13H2,1H3,(H,21,23)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -4.19418  SlogP: 2.25317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893983  Sterimol/B1: 2.227  Sterimol/B2: 3.17161  Sterimol/B3: 4.72529
  Sterimol/B4: 10.5758  Sterimol/L: 15.9684 
 
 Surface and Volume Properties
  Accessible surface: 640.108  Positive charged surface: 401.288  Negative charged surface: 238.82  Volume: 359.25
  Hydrophobic surface: 571.099  Hydrophilic surface: 69.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.