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IFLAB-ZINC04569605

 MMsINC code: MMs02059877
Type: Neutral
Formula: C18H22N2O5S2
SMILES:   s1cccc1S(=O)(=O)N1CCCC1CNC(=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H22N2O5S2/c1-24-15-8-7-13(11-16(15)25-2)18(21)19-12-14-5-3-9-20(14)27(22,23)17-6-4-10-26-17/h4,6-8,10-11,14H,3,5,9,12H2,1-2H3,(H,19,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.515 g/mol  logS: -3.85706  SlogP: 2.3484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384268  Sterimol/B1: 3.60341  Sterimol/B2: 3.6091  Sterimol/B3: 4.27818
  Sterimol/B4: 7.99049  Sterimol/L: 17.3942 
 
 Surface and Volume Properties
  Accessible surface: 644.898  Positive charged surface: 419.32  Negative charged surface: 225.578  Volume: 361
  Hydrophobic surface: 538.755  Hydrophilic surface: 106.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.