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ENAMINE-ZINC03556543

 MMsINC code: MMs01506728
Type: Neutral
Formula: C22H26N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OC(C(=O)N(CC)c1ccccc1)C)=O
InChI:   InChI=1/C22H26N2O5S/c1-3-24(19-9-5-4-6-10-19)21(25)17(2)29-22(26)18-11-13-20(14-12-18)30(27,28)23-15-7-8-16-23/h4-6,9-14,17H,3,7-8,15-16H2,1-2H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=121.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.525 g/mol  logS: -4.77741  SlogP: 3.0695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050483  Sterimol/B1: 2.53388  Sterimol/B2: 3.5101  Sterimol/B3: 5.40399
  Sterimol/B4: 7.82434  Sterimol/L: 20.3095 
 
 Surface and Volume Properties
  Accessible surface: 701.87  Positive charged surface: 422.038  Negative charged surface: 279.831  Volume: 399.375
  Hydrophobic surface: 554.975  Hydrophilic surface: 146.895
 
 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.