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NCID-ZINC01597144

 MMsINC code: MMs02251061
Type: Neutral
Formula: C19H22N2O5S
SMILES:   S(=O)(=O)(NC(CCC(=O)Nc1ccc(cc1)C)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C19H22N2O5S/c1-13-3-7-15(8-4-13)20-18(22)12-11-17(19(23)24)21-27(25,26)16-9-5-14(2)6-10-16/h3-10,17,21H,11-12H2,1-2H3,(H,20,22)(H,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2057 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: 0.074889  Sterimol/B1: 3.79349  Sterimol/B2: 4.56171  Sterimol/B3: 6.10761
  Sterimol/B4: 6.67813  Sterimol/L: 16.4483 
 
 Surface and Volume Properties
  Accessible surface: 649.526  Positive charged surface: 370.628  Negative charged surface: 278.898  Volume: 357.625
  Hydrophobic surface: 451.986  Hydrophilic surface: 197.54
 
 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


MMs02251062
NCID-ZINC01597144