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ENAMINE-ZINC02617778

 MMsINC code: MMs01253507
Type: Neutral
Formula: C24H25N3O3S
SMILES:   S(CC(=O)c1c2c([nH]c1)c(ccc2)CC)C1=Nc2c(cccc2)C(=O)N1C(CC)CO
InChI:   InChI=1/C24H25N3O3S/c1-3-15-8-7-10-17-19(12-25-22(15)17)21(29)14-31-24-26-20-11-6-5-9-18(20)23(30)27(24)16(4-2)13-28/h5-12,16,25,28H,3-4,13-14H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.548 g/mol  logS: -6.52458  SlogP: 4.56057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431445  Sterimol/B1: 3.54916  Sterimol/B2: 4.89234  Sterimol/B3: 5.59196
  Sterimol/B4: 6.42261  Sterimol/L: 17.9144 
 
 Surface and Volume Properties
  Accessible surface: 712.628  Positive charged surface: 442.061  Negative charged surface: 264.579  Volume: 413.625
  Hydrophobic surface: 529.358  Hydrophilic surface: 183.27
 
 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.