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CHEMSTAR-ZINC04579202

 MMsINC code: MMs01120015
Type: Neutral
Formula: C22H17N2O4S+
SMILES:   S(=O)(=O)(NC1=C([n+]2ccccc2)C(=O)c2c(cccc2)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C22H16N2O4S/c1-15-9-11-16(12-10-15)29(27,28)23-19-20(24-13-5-2-6-14-24)22(26)18-8-4-3-7-17(18)21(19)25/h2-14H,1H3/p+1

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Potential Energy
Epot(MMFF94)=128.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -5.29252  SlogP: 2.50882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0665232  Sterimol/B1: 3.60608  Sterimol/B2: 3.64208  Sterimol/B3: 4.38724
  Sterimol/B4: 7.48776  Sterimol/L: 17.7105 
 
 Surface and Volume Properties
  Accessible surface: 633.182  Positive charged surface: 341.583  Negative charged surface: 291.599  Volume: 361
  Hydrophobic surface: 517.393  Hydrophilic surface: 115.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: no related molecules available.