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IFLAB-ZINC02698967

 MMsINC code: MMs01995542
Type: Neutral
Formula: C24H26N2O4S
SMILES:   S(=O)(=O)(c1cnc2c(cc3OCCOc3c2)c1N1CCC(CC1)C)c1ccc(cc1)C
InChI:   InChI=1/C24H26N2O4S/c1-16-3-5-18(6-4-16)31(27,28)23-15-25-20-14-22-21(29-11-12-30-22)13-19(20)24(23)26-9-7-17(2)8-10-26/h3-6,13-15,17H,7-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.548 g/mol  logS: -5.85827  SlogP: 4.38352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188345  Sterimol/B1: 2.22727  Sterimol/B2: 4.88957  Sterimol/B3: 7.32926
  Sterimol/B4: 7.33991  Sterimol/L: 16.7077 
 
 Surface and Volume Properties
  Accessible surface: 640.228  Positive charged surface: 434.355  Negative charged surface: 202.734  Volume: 403.25
  Hydrophobic surface: 519.062  Hydrophilic surface: 121.166
 
 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.