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CHEMDIV-ZINC02451691

 MMsINC code: MMs00875794
Type: Ionized
Formula: C22H18NO5S-
SMILES:   s1c(C)c(-c2ccccc2)c(C(OCC)=O)c1NC(=O)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C22H19NO5S/c1-3-28-22(27)18-17(14-9-5-4-6-10-14)13(2)29-20(18)23-19(24)15-11-7-8-12-16(15)21(25)26/h4-12H,3H2,1-2H3,(H,23,24)(H,25,26)/p-1

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Potential Energy
Epot(MMFF94)=60.5722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -6.99844  SlogP: 3.51602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545508  Sterimol/B1: 2.57406  Sterimol/B2: 3.48101  Sterimol/B3: 4.04706
  Sterimol/B4: 9.73454  Sterimol/L: 17.6728 
 
 Surface and Volume Properties
  Accessible surface: 631.525  Positive charged surface: 348.677  Negative charged surface: 282.848  Volume: 372
  Hydrophobic surface: 503.17  Hydrophilic surface: 128.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00875793
CHEMDIV-ZINC02451691