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CHEMDIV-ZINC02467698

 MMsINC code: MMs00878714
Type: Neutral
Formula: C18H20N2O5S2
SMILES:   s1cccc1S(=O)(=O)N1CC(CCC1)C(=O)Nc1cc2OCCOc2cc1
InChI:   InChI=1/C18H20N2O5S2/c21-18(19-14-5-6-15-16(11-14)25-9-8-24-15)13-3-1-7-20(12-13)27(22,23)17-4-2-10-26-17/h2,4-6,10-11,13H,1,3,7-9,12H2,(H,19,21)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.499 g/mol  logS: -3.81834  SlogP: 2.5587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774794  Sterimol/B1: 2.49484  Sterimol/B2: 3.20853  Sterimol/B3: 5.50655
  Sterimol/B4: 7.52848  Sterimol/L: 18.2016 
 
 Surface and Volume Properties
  Accessible surface: 625.096  Positive charged surface: 381.676  Negative charged surface: 243.419  Volume: 349.5
  Hydrophobic surface: 511.476  Hydrophilic surface: 113.62
 
 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.