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ENAMINE-ZINC03446642

 MMsINC code: MMs01447871
Type: Neutral
Formula: C23H28N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)COC(=O)C(CC)c2ccccc2)cc1
InChI:   InChI=1/C23H28N2O5S/c1-2-21(18-9-5-3-6-10-18)23(27)30-17-22(26)24-19-11-13-20(14-12-19)31(28,29)25-15-7-4-8-16-25/h3,5-6,9-14,21H,2,4,7-8,15-17H2,1H3,(H,24,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.552 g/mol  logS: -5.20921  SlogP: 3.5367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335848  Sterimol/B1: 2.30591  Sterimol/B2: 2.84416  Sterimol/B3: 5.5346
  Sterimol/B4: 6.7345  Sterimol/L: 23.3809 
 
 Surface and Volume Properties
  Accessible surface: 748.639  Positive charged surface: 480.149  Negative charged surface: 268.49  Volume: 418
  Hydrophobic surface: 600.167  Hydrophilic surface: 148.472
 
 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.