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ASINEX-ZINC00853547

 MMsINC code: MMs00194038
Type: Neutral
Formula: C20H14ClNOS
SMILES:   Clc1c2c(sc1C(=O)Nc1c3c(ccc1C)cccc3)cccc2
InChI:   InChI=1/C20H14ClNOS/c1-12-10-11-13-6-2-3-7-14(13)18(12)22-20(23)19-17(21)15-8-4-5-9-16(15)24-19/h2-11H,1H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.857 g/mol  logS: -7.78086  SlogP: 6.26862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600987  Sterimol/B1: 2.36332  Sterimol/B2: 3.33196  Sterimol/B3: 5.25045
  Sterimol/B4: 8.25261  Sterimol/L: 16.5596 
 
 Surface and Volume Properties
  Accessible surface: 566.447  Positive charged surface: 253.637  Negative charged surface: 298.675  Volume: 319.375
  Hydrophobic surface: 543.116  Hydrophilic surface: 23.331
 
 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.