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ENAMINE-ZINC03256352

 MMsINC code: MMs01333707
Type: Neutral
Formula: C24H21N3O5S2
SMILES:   s1c2c(nc1-c1cc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc1O)cccc2
InChI:   InChI=1/C24H21N3O5S2/c28-21-10-7-17(15-19(21)24-26-20-3-1-2-4-22(20)33-24)25-23(29)16-5-8-18(9-6-16)34(30,31)27-11-13-32-14-12-27/h1-10,15,28H,11-14H2,(H,25,29)

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Potential Energy
Epot(MMFF94)=123.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.58 g/mol  logS: -6.56873  SlogP: 3.9421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192633  Sterimol/B1: 3.47278  Sterimol/B2: 3.57403  Sterimol/B3: 4.43341
  Sterimol/B4: 7.96649  Sterimol/L: 22.5502 
 
 Surface and Volume Properties
  Accessible surface: 749.202  Positive charged surface: 442.302  Negative charged surface: 306.9  Volume: 425.75
  Hydrophobic surface: 586.877  Hydrophilic surface: 162.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.