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ENAMINE-ZINC02644016

 MMsINC code: MMs01270803
Type: Neutral
Formula: C24H27N3O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CN1C(=O)C2C(CCCC2)C1=O)c1cc2c(cc1)c
ccc2
InChI:   InChI=1/C24H27N3O5S/c28-22(16-27-23(29)20-7-3-4-8-21(20)24(27)30)25-11-13-26(14-12-25)33(31,32)19-10-9-17-5-1-2-6-18(17)15-19/h1-2,5-6,9-10,15,20-21H,3-4,7-8,11-14,16H2/t20-,21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.562 g/mol  logS: -5.09025  SlogP: 1.8479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585181  Sterimol/B1: 2.27687  Sterimol/B2: 4.12731  Sterimol/B3: 4.2368
  Sterimol/B4: 7.90749  Sterimol/L: 20.9371 
 
 Surface and Volume Properties
  Accessible surface: 728.643  Positive charged surface: 447.065  Negative charged surface: 270.506  Volume: 424.625
  Hydrophobic surface: 577.685  Hydrophilic surface: 150.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.