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NCID-ZINC01728288

 MMsINC code: MMs02351698
Type: Neutral
Formula: C19H22N2O6S
SMILES:   S(=O)(=O)(NCC(=O)NC(Cc1ccc(O)cc1)C(OC)=O)c1ccc(cc1)C
InChI:   InChI=1/C19H22N2O6S/c1-13-3-9-16(10-4-13)28(25,26)20-12-18(23)21-17(19(24)27-2)11-14-5-7-15(22)8-6-14/h3-10,17,20,22H,11-12H2,1-2H3,(H,21,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.459 g/mol  logS: -3.74494  SlogP: 0.87939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805383  Sterimol/B1: 3.14914  Sterimol/B2: 4.50031  Sterimol/B3: 6.06552
  Sterimol/B4: 6.98141  Sterimol/L: 17.5811 
 
 Surface and Volume Properties
  Accessible surface: 688.533  Positive charged surface: 411.122  Negative charged surface: 277.411  Volume: 364.375
  Hydrophobic surface: 488.744  Hydrophilic surface: 199.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.