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CHEMBRIDGE-ZINC02978818

 MMsINC code: MMs00744529
Type: Neutral
Formula: C22H16ClN3O3S
SMILES:   Clc1ccc(-n2cccc2\C=C\2/C(=O)N(c3ccc(OC)cc3)C(=S)NC/2=O)cc1
InChI:   InChI=1/C22H16ClN3O3S/c1-29-18-10-8-16(9-11-18)26-21(28)19(20(27)24-22(26)30)13-17-3-2-12-25(17)15-6-4-14(23)5-7-15/h2-13H,1H3,(H,24,27,30)/b19-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.907 g/mol  logS: -6.88093  SlogP: 3.9706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102735  Sterimol/B1: 2.88177  Sterimol/B2: 5.74125  Sterimol/B3: 6.31667
  Sterimol/B4: 6.38044  Sterimol/L: 17.628 
 
 Surface and Volume Properties
  Accessible surface: 649.16  Positive charged surface: 336.547  Negative charged surface: 312.613  Volume: 380.125
  Hydrophobic surface: 502.49  Hydrophilic surface: 146.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.