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PUBCHEM-ZINC06554134

 MMsINC code: MMs03793077
Type: Tautomer
Formula: C22H16ClNO3S
SMILES:   Clc1cc(ccc1)C\1N(Cc2ccccc2)C(=O)C(=O)/C/1=C(\O)/c1sccc1
InChI:   InChI=1/C22H16ClNO3S/c23-16-9-4-8-15(12-16)19-18(20(25)17-10-5-11-28-17)21(26)22(27)24(19)13-14-6-2-1-3-7-14/h1-12,19,25H,13H2/b20-18+/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.893 g/mol  logS: -6.17146  SlogP: 5.3853  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144226  Sterimol/B1: 3.41042  Sterimol/B2: 4.75485  Sterimol/B3: 5.37787
  Sterimol/B4: 6.1543  Sterimol/L: 15.2607 
 
 Surface and Volume Properties
  Accessible surface: 573.554  Positive charged surface: 293.275  Negative charged surface: 280.279  Volume: 358.875
  Hydrophobic surface: 474.047  Hydrophilic surface: 99.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03793074
PUBCHEM-ZINC06554134