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ENAMINE-ZINC03523221

 MMsINC code: MMs01490183
Type: Neutral
Formula: C22H27NO6S
SMILES:   S(Oc1ccccc1C(OCC(=O)NC(C(C)C)C)=O)(=O)(=O)c1cc(ccc1C)C
InChI:   InChI=1/C22H27NO6S/c1-14(2)17(5)23-21(24)13-28-22(25)18-8-6-7-9-19(18)29-30(26,27)20-12-15(3)10-11-16(20)4/h6-12,14,17H,13H2,1-5H3,(H,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.525 g/mol  logS: -5.72886  SlogP: 3.38864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560301  Sterimol/B1: 2.62313  Sterimol/B2: 4.04581  Sterimol/B3: 5.45371
  Sterimol/B4: 6.24043  Sterimol/L: 20.8213 
 
 Surface and Volume Properties
  Accessible surface: 720.339  Positive charged surface: 429.414  Negative charged surface: 290.925  Volume: 402.625
  Hydrophobic surface: 549.9  Hydrophilic surface: 170.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.