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NCID-ZINC01722153

 MMsINC code: MMs02346673
Type: Neutral
Formula: C20H21NO3S
SMILES:   S(OCC1CCc2[nH]c3c(c2C1)cccc3)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C20H21NO3S/c1-14-6-9-16(10-7-14)25(22,23)24-13-15-8-11-20-18(12-15)17-4-2-3-5-19(17)21-20/h2-7,9-10,15,21H,8,11-13H2,1H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=63.6022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.458 g/mol  logS: -4.98821  SlogP: 3.98666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059214  Sterimol/B1: 2.74822  Sterimol/B2: 2.81685  Sterimol/B3: 4.85226
  Sterimol/B4: 7.74699  Sterimol/L: 17.3462 
 
 Surface and Volume Properties
  Accessible surface: 613.717  Positive charged surface: 356.982  Negative charged surface: 251.272  Volume: 332.25
  Hydrophobic surface: 517.564  Hydrophilic surface: 96.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.