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ASINEX-ZINC04917502

 MMsINC code: MMs00404461
Type: Neutral
Formula: C20H14ClNOS
SMILES:   Clc1c2c(sc1C(=O)Nc1c3c(ccc1)cccc3)cc(cc2)C
InChI:   InChI=1/C20H14ClNOS/c1-12-9-10-15-17(11-12)24-19(18(15)21)20(23)22-16-8-4-6-13-5-2-3-7-14(13)16/h2-11H,1H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.857 g/mol  logS: -8.09431  SlogP: 6.26862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122883  Sterimol/B1: 2.54126  Sterimol/B2: 3.20378  Sterimol/B3: 3.79298
  Sterimol/B4: 6.50369  Sterimol/L: 17.7636 
 
 Surface and Volume Properties
  Accessible surface: 576.137  Positive charged surface: 258.194  Negative charged surface: 300.716  Volume: 318.25
  Hydrophobic surface: 550.107  Hydrophilic surface: 26.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.