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NIH-ZINC00778700

MMsINC code: MMs02522272

Type: Neutral
Formula: C19H22N2O4S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NCc1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C19H22N2O4S/c1-25-16-11-9-15(10-12-16)14-20-19(22)18-8-5-13-21(18)26(23,24)17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H,20,22)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.3066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.461 g/mol  logS: -3.84167  SlogP: 2.4311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647314  Sterimol/B1: 2.45107  Sterimol/B2: 4.95678  Sterimol/B3: 5.22778
  Sterimol/B4: 5.50427  Sterimol/L: 19.3337 
 
 Surface and Volume Properties
  Accessible surface: 643.001  Positive charged surface: 410.837  Negative charged surface: 232.164  Volume: 347.5
  Hydrophobic surface: 552.766  Hydrophilic surface: 90.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.