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IFLAB-ZINC02698958

 MMsINC code: MMs01995539
Type: Neutral
Formula: C24H28N2O4S
SMILES:   S(=O)(=O)(c1cnc2c(cc(OC)c(OC)c2)c1N1CCC(CC1)C)c1ccc(cc1)C
InChI:   InChI=1/C24H28N2O4S/c1-16-5-7-18(8-6-16)31(27,28)23-15-25-20-14-22(30-4)21(29-3)13-19(20)24(23)26-11-9-17(2)10-12-26/h5-8,13-15,17H,9-12H2,1-4H3

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Potential Energy
Epot(MMFF94)=195.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.564 g/mol  logS: -5.70943  SlogP: 4.62952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176436  Sterimol/B1: 2.2126  Sterimol/B2: 3.95594  Sterimol/B3: 7.18292
  Sterimol/B4: 8.04857  Sterimol/L: 16.8458 
 
 Surface and Volume Properties
  Accessible surface: 648.041  Positive charged surface: 452.187  Negative charged surface: 192.715  Volume: 411.875
  Hydrophobic surface: 529.987  Hydrophilic surface: 118.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.