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ENAMINE-ZINC03434018

 MMsINC code: MMs01439334
Type: Neutral
Formula: C20H22N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OC(C(=O)Nc1ccccc1)C)=O
InChI:   InChI=1/C20H22N2O5S/c1-15(19(23)21-17-7-3-2-4-8-17)27-20(24)16-9-11-18(12-10-16)28(25,26)22-13-5-6-14-22/h2-4,7-12,15H,5-6,13-14H2,1H3,(H,21,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -4.55619  SlogP: 2.6551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052623  Sterimol/B1: 2.28718  Sterimol/B2: 2.56111  Sterimol/B3: 6.45741
  Sterimol/B4: 6.77652  Sterimol/L: 20.191 
 
 Surface and Volume Properties
  Accessible surface: 683.036  Positive charged surface: 402.206  Negative charged surface: 280.83  Volume: 364.5
  Hydrophobic surface: 536.891  Hydrophilic surface: 146.145
 
 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.