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ENAMINE-ZINC02634094

 MMsINC code: MMs01264311
Type: Neutral
Formula: C22H24N2O3S
SMILES:   s1c2c(nc1CCC(OCCCC(=O)Nc1c(cccc1C)C)=O)cccc2
InChI:   InChI=1/C22H24N2O3S/c1-15-7-5-8-16(2)22(15)24-19(25)11-6-14-27-21(26)13-12-20-23-17-9-3-4-10-18(17)28-20/h3-5,7-10H,6,11-14H2,1-2H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=79.6729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -4.62799  SlogP: 4.80781  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0345893  Sterimol/B1: 2.35486  Sterimol/B2: 2.82017  Sterimol/B3: 5.02049
  Sterimol/B4: 6.41313  Sterimol/L: 23.2241 
 
 Surface and Volume Properties
  Accessible surface: 711.058  Positive charged surface: 441.471  Negative charged surface: 269.587  Volume: 383.75
  Hydrophobic surface: 624.669  Hydrophilic surface: 86.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.