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ENAMINE-ZINC03390749

 MMsINC code: MMs01413330
Type: Neutral
Formula: C24H27N3O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O
C)=O
InChI:   InChI=1/C24H27N3O5S/c1-32-24(29)22(15-18-16-25-21-11-4-3-10-20(18)21)26-23(28)17-8-7-9-19(14-17)33(30,31)27-12-5-2-6-13-27/h3-4,7-11,14,16,22,25H,2,5-6,12-13,15H2,1H3,(H,26,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.562 g/mol  logS: -4.72616  SlogP: 2.85657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958526  Sterimol/B1: 2.1257  Sterimol/B2: 4.59117  Sterimol/B3: 5.06454
  Sterimol/B4: 10.7635  Sterimol/L: 18.6695 
 
 Surface and Volume Properties
  Accessible surface: 757.446  Positive charged surface: 480.153  Negative charged surface: 273.68  Volume: 430.125
  Hydrophobic surface: 601.773  Hydrophilic surface: 155.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.