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PUBCHEM-ZINC03765117

MMsINC code: MMs03074482

Type: Ionized
Formula: C19H22NO5S-
SMILES:   S(=O)(=O)(NC(CC(=O)[O-])c1ccc(OCCC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C19H23NO5S/c1-3-12-25-16-8-6-15(7-9-16)18(13-19(21)22)20-26(23,24)17-10-4-14(2)5-11-17/h4-11,18,20H,3,12-13H2,1-2H3,(H,21,22)/p-1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=9.15991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.453 g/mol  logS: -4.18225  SlogP: 2.03892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712449  Sterimol/B1: 3.96393  Sterimol/B2: 4.45765  Sterimol/B3: 4.58721
  Sterimol/B4: 6.36406  Sterimol/L: 18.6685 
 
 Surface and Volume Properties
  Accessible surface: 634.414  Positive charged surface: 368.119  Negative charged surface: 266.294  Volume: 351.75
  Hydrophobic surface: 469.991  Hydrophilic surface: 164.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs03074481
PUBCHEM-ZINC03765117