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PUBCHEM-ZINC00703891

 MMsINC code: MMs02731417
Type: Neutral
Formula: C22H16ClN3O3S
SMILES:   Clc1ccccc1-c1oc(cc1)C1NC(=O)C(C#N)=C(S)N1c1ccc(OC)cc1
InChI:   InChI=1/C22H16ClN3O3S/c1-28-14-8-6-13(7-9-14)26-20(25-21(27)16(12-24)22(26)30)19-11-10-18(29-19)15-4-2-3-5-17(15)23/h2-11,20,30H,1H3,(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.907 g/mol  logS: -8.2165  SlogP: 5.00408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156264  Sterimol/B1: 2.1801  Sterimol/B2: 3.85393  Sterimol/B3: 5.09989
  Sterimol/B4: 10.9461  Sterimol/L: 14.7992 
 
 Surface and Volume Properties
  Accessible surface: 667.359  Positive charged surface: 337.361  Negative charged surface: 329.998  Volume: 386
  Hydrophobic surface: 486.392  Hydrophilic surface: 180.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.