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PUBCHEM-ZINC02978444

 MMsINC code: MMs02971889
Type: Neutral
Formula: C23H18ClN3O2S
SMILES:   Clc1cc(ccc1)C(=O)NC(=S)Nc1ccc(cc1)-c1oc2c(n1)cc(cc2C)C
InChI:   InChI=1/C23H18ClN3O2S/c1-13-10-14(2)20-19(11-13)26-22(29-20)15-6-8-18(9-7-15)25-23(30)27-21(28)16-4-3-5-17(24)12-16/h3-12H,1-2H3,(H2,25,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.935 g/mol  logS: -9.50271  SlogP: 5.89184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107286  Sterimol/B1: 2.2592  Sterimol/B2: 3.23911  Sterimol/B3: 3.54681
  Sterimol/B4: 6.62936  Sterimol/L: 23.1833 
 
 Surface and Volume Properties
  Accessible surface: 720.743  Positive charged surface: 364.269  Negative charged surface: 356.474  Volume: 391.5
  Hydrophobic surface: 577.066  Hydrophilic surface: 143.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.