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PUBCHEM-ZINC01018802

MMsINC code: MMs02758404

Type: Ionized
Formula: C22H15FNO4S-
SMILES:   S(CC(=O)Nc1cc(ccc1)C(=O)[O-])C1c2cc(F)ccc2Oc2c1cccc2
InChI:   InChI=1/C22H16FNO4S/c23-14-8-9-19-17(11-14)21(16-6-1-2-7-18(16)28-19)29-12-20(25)24-15-5-3-4-13(10-15)22(26)27/h1-11,21H,12H2,(H,24,25)(H,26,27)/p-1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.9393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.429 g/mol  logS: -7.18843  SlogP: 3.8517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463162  Sterimol/B1: 2.48445  Sterimol/B2: 3.18958  Sterimol/B3: 3.799
  Sterimol/B4: 9.77512  Sterimol/L: 17.2108 
 
 Surface and Volume Properties
  Accessible surface: 647.308  Positive charged surface: 302.69  Negative charged surface: 344.618  Volume: 359
  Hydrophobic surface: 495.79  Hydrophilic surface: 151.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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MMs02758403
PUBCHEM-ZINC01018802