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CHEMBLOCK-ZINC04491845

 MMsINC code: MMs00554045
Type: Ionized
Formula: C22H15N2O4S-
SMILES:   S\1\C(=C/c2oc(cc2)-c2ccc(cc2)C(=O)[O-])\C(=O)N/C/1=N/c1ccc(c
c1)C
InChI:   InChI=1/C22H16N2O4S/c1-13-2-8-16(9-3-13)23-22-24-20(25)19(29-22)12-17-10-11-18(28-17)14-4-6-15(7-5-14)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)=47.453 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: 0.03227  Sterimol/B1: 2.66724  Sterimol/B2: 4.89703  Sterimol/B3: 5.58144
  Sterimol/B4: 5.73968  Sterimol/L: 21.6161 
 
 Surface and Volume Properties
  Accessible surface: 668.336  Positive charged surface: 338.155  Negative charged surface: 330.181  Volume: 365.25
  Hydrophobic surface: 466.628  Hydrophilic surface: 201.708
 
 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:


MMs00554044
CHEMBLOCK-ZINC04491845