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IFLAB-ZINC02692412

 MMsINC code: MMs01994011
Type: Neutral
Formula: C24H26N2O5S
SMILES:   S(=O)(=O)(c1cnc2c(cc(OCC)cc2)c1N1CCC2(OCCO2)CC1)c1ccccc1
InChI:   InChI=1/C24H26N2O5S/c1-2-29-18-8-9-21-20(16-18)23(26-12-10-24(11-13-26)30-14-15-31-24)22(17-25-21)32(27,28)19-6-4-3-5-7-19/h3-9,16-17H,2,10-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.547 g/mol  logS: -5.28543  SlogP: 3.8096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157165  Sterimol/B1: 3.39764  Sterimol/B2: 5.46789  Sterimol/B3: 6.2153
  Sterimol/B4: 7.40464  Sterimol/L: 15.907 
 
 Surface and Volume Properties
  Accessible surface: 667.277  Positive charged surface: 443.882  Negative charged surface: 219.385  Volume: 411.25
  Hydrophobic surface: 546.49  Hydrophilic surface: 120.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.