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PUBCHEM-ZINC02047125

 MMsINC code: MMs02865269
Type: Neutral
Formula: C19H22N2O5S
SMILES:   S(=O)(=O)(NC(CCC(=O)Nc1cc(ccc1)C)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C19H22N2O5S/c1-13-6-8-16(9-7-13)27(25,26)21-17(19(23)24)10-11-18(22)20-15-5-3-4-14(2)12-15/h3-9,12,17,21H,10-11H2,1-2H3,(H,20,22)(H,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.46 g/mol  logS: -4.24666  SlogP: 2.45384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028766  Sterimol/B1: 3.33721  Sterimol/B2: 3.39085  Sterimol/B3: 4.27782
  Sterimol/B4: 5.27809  Sterimol/L: 20.6899 
 
 Surface and Volume Properties
  Accessible surface: 655.622  Positive charged surface: 382.326  Negative charged surface: 273.295  Volume: 353.25
  Hydrophobic surface: 470.327  Hydrophilic surface: 185.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02865270
PUBCHEM-ZINC02047125