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ENAMINE-ZINC04979441

 MMsINC code: MMs01571326
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(OC(C(=O)N1CCCC1)C)=O
InChI:   InChI=1/C21H24N2O5S/c1-16(20(24)23-14-6-7-15-23)28-21(25)17-10-12-19(13-11-17)29(26,27)22(2)18-8-4-3-5-9-18/h3-5,8-13,16H,6-7,14-15H2,1-2H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=90.8752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -4.4502  SlogP: 2.6794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410624  Sterimol/B1: 2.48026  Sterimol/B2: 3.34156  Sterimol/B3: 5.35916
  Sterimol/B4: 6.1456  Sterimol/L: 20.6236 
 
 Surface and Volume Properties
  Accessible surface: 694.492  Positive charged surface: 433.505  Negative charged surface: 260.987  Volume: 383.625
  Hydrophobic surface: 560.936  Hydrophilic surface: 133.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.