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CHEMDIV-ZINC00859961

 MMsINC code: MMs00858992
Type: Neutral
Formula: C17H20N2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C17H20N2O3S/c1-22-16-9-7-15(8-10-16)18-11-13-19(14-12-18)23(20,21)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.424 g/mol  logS: -3.21941  SlogP: 2.2061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375752  Sterimol/B1: 3.07745  Sterimol/B2: 3.12568  Sterimol/B3: 4.17468
  Sterimol/B4: 4.66614  Sterimol/L: 18.8726 
 
 Surface and Volume Properties
  Accessible surface: 568.777  Positive charged surface: 364.727  Negative charged surface: 204.05  Volume: 309.125
  Hydrophobic surface: 493.362  Hydrophilic surface: 75.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.