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CHEMBLOCK-ZINC04491828

 MMsINC code: MMs00554035
Type: Ionized
Formula: C22H15N2O4S-
SMILES:   S\1\C(=C/c2oc(cc2)-c2ccc(cc2)C(=O)[O-])\C(=O)N/C/1=N/c1cc(cc
c1)C
InChI:   InChI=1/C22H16N2O4S/c1-13-3-2-4-16(11-13)23-22-24-20(25)19(29-22)12-17-9-10-18(28-17)14-5-7-15(8-6-14)21(26)27/h2-12H,1H3,(H,26,27)(H,23,24,25)/p-1/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -7.85981  SlogP: 3.51012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051509  Sterimol/B1: 2.305  Sterimol/B2: 4.18295  Sterimol/B3: 6.17685
  Sterimol/B4: 7.25062  Sterimol/L: 20.4225 
 
 Surface and Volume Properties
  Accessible surface: 673.837  Positive charged surface: 340  Negative charged surface: 333.837  Volume: 364.75
  Hydrophobic surface: 470.178  Hydrophilic surface: 203.659
 
 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:


MMs00554034
CHEMBLOCK-ZINC04491828