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ENAMINE-ZINC01746510

 MMsINC code: MMs01243860
Type: Neutral
Formula: C22H20NO3S-
SMILES:   s1cc(-c2ccccc2)c(C(=O)[O-])c1NC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H21NO3S/c1-22(2,3)16-11-9-15(10-12-16)19(24)23-20-18(21(25)26)17(13-27-20)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,24)(H,25,26)/p-1

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Potential Energy
Epot(MMFF94)=75.2355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -7.99569  SlogP: 4.3284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305515  Sterimol/B1: 2.24898  Sterimol/B2: 3.88414  Sterimol/B3: 4.92564
  Sterimol/B4: 4.96486  Sterimol/L: 19.8722 
 
 Surface and Volume Properties
  Accessible surface: 639.225  Positive charged surface: 346.794  Negative charged surface: 292.432  Volume: 365.125
  Hydrophobic surface: 490.654  Hydrophilic surface: 148.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01243861
ENAMINE-ZINC01746510