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ENAMINE-ZINC03544585

 MMsINC code: MMs01500026
Type: Neutral
Formula: C22H26N2O5S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(OC(C(=O)N1CCc2c1cccc2)C)=O
InChI:   InChI=1/C22H26N2O5S/c1-4-23(5-2)30(27,28)19-11-8-10-18(15-19)22(26)29-16(3)21(25)24-14-13-17-9-6-7-12-20(17)24/h6-12,15-16H,4-5,13-14H2,1-3H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=82.7018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.525 g/mol  logS: -4.73611  SlogP: 2.85167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722302  Sterimol/B1: 2.3956  Sterimol/B2: 2.49997  Sterimol/B3: 6.28728
  Sterimol/B4: 7.15741  Sterimol/L: 20.5952 
 
 Surface and Volume Properties
  Accessible surface: 698.109  Positive charged surface: 411.552  Negative charged surface: 286.557  Volume: 401
  Hydrophobic surface: 532.128  Hydrophilic surface: 165.981
 
 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.