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CHEMDIV-ZINC02465346

 MMsINC code: MMs00878019
Type: Neutral
Formula: C18H22N2O5S2
SMILES:   s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)Nc1cc(OC)ccc1OC
InChI:   InChI=1/C18H22N2O5S2/c1-24-14-5-6-16(25-2)15(12-14)19-18(21)13-7-9-20(10-8-13)27(22,23)17-4-3-11-26-17/h3-6,11-13H,7-10H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.515 g/mol  logS: -3.6695  SlogP: 2.8047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148365  Sterimol/B1: 2.54571  Sterimol/B2: 5.07134  Sterimol/B3: 5.09742
  Sterimol/B4: 8.84062  Sterimol/L: 16.1564 
 
 Surface and Volume Properties
  Accessible surface: 645.085  Positive charged surface: 422.045  Negative charged surface: 223.04  Volume: 358.625
  Hydrophobic surface: 540.388  Hydrophilic surface: 104.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.