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IFLAB-ZINC02698964

 MMsINC code: MMs01995541
Type: Neutral
Formula: C23H24N2O4S
SMILES:   S(=O)(=O)(c1cnc2c(cc3OCCOc3c2)c1N1CCCCC1)c1ccc(cc1)C
InChI:   InChI=1/C23H24N2O4S/c1-16-5-7-17(8-6-16)30(26,27)22-15-24-19-14-21-20(28-11-12-29-21)13-18(19)23(22)25-9-3-2-4-10-25/h5-8,13-15H,2-4,9-12H2,1H3

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Potential Energy
Epot(MMFF94)=171.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.521 g/mol  logS: -5.34305  SlogP: 4.13752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188027  Sterimol/B1: 2.26514  Sterimol/B2: 5.11506  Sterimol/B3: 6.07132
  Sterimol/B4: 7.29931  Sterimol/L: 16.7467 
 
 Surface and Volume Properties
  Accessible surface: 621.975  Positive charged surface: 421.436  Negative charged surface: 197.465  Volume: 384.375
  Hydrophobic surface: 522.412  Hydrophilic surface: 99.563
 
 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.