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PUBCHEM-ZINC04210527

 MMsINC code: MMs03100904
Type: Neutral
Formula: C18H13ClN2O3S
SMILES:   Clc1c2c(sc1C(Oc1ccccc1\C=N\NC(=O)C)=O)cccc2
InChI:   InChI=1/C18H13ClN2O3S/c1-11(22)21-20-10-12-6-2-4-8-14(12)24-18(23)17-16(19)13-7-3-5-9-15(13)25-17/h2-10H,1H3,(H,21,22)/b20-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.832 g/mol  logS: -6.27931  SlogP: 4.2439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759766  Sterimol/B1: 2.2221  Sterimol/B2: 3.95371  Sterimol/B3: 4.75383
  Sterimol/B4: 8.99187  Sterimol/L: 16.0896 
 
 Surface and Volume Properties
  Accessible surface: 586.547  Positive charged surface: 300.27  Negative charged surface: 281.713  Volume: 322.625
  Hydrophobic surface: 513.345  Hydrophilic surface: 73.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.