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PUBCHEM-ZINC04682966

 MMsINC code: MMs03155930
Type: Neutral
Formula: C19H22N2O4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(=O)NCC1OCCC1)c1ccc(cc1)C
InChI:   InChI=1/C19H22N2O4S/c1-14-7-9-18(10-8-14)26(23,24)21-16-5-2-4-15(12-16)19(22)20-13-17-6-3-11-25-17/h2,4-5,7-10,12,17,21H,3,6,11,13H2,1H3,(H,20,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.461 g/mol  logS: -4.36179  SlogP: 2.70462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871173  Sterimol/B1: 1.969  Sterimol/B2: 4.09608  Sterimol/B3: 4.14813
  Sterimol/B4: 8.68769  Sterimol/L: 16.5944 
 
 Surface and Volume Properties
  Accessible surface: 645.471  Positive charged surface: 402.946  Negative charged surface: 242.526  Volume: 345.875
  Hydrophobic surface: 514.327  Hydrophilic surface: 131.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.