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ASINEX-ZINC02073036

 MMsINC code: MMs00263288
Type: Neutral
Formula: C21H16ClNOS
SMILES:   Clc1c2c(sc1C(=O)Nc1c3c(ccc1C)cccc3)cc(cc2)C
InChI:   InChI=1/C21H16ClNOS/c1-12-7-10-16-17(11-12)25-20(18(16)22)21(24)23-19-13(2)8-9-14-5-3-4-6-15(14)19/h3-11H,1-2H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.884 g/mol  logS: -8.25478  SlogP: 6.57704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356347  Sterimol/B1: 2.43803  Sterimol/B2: 4.28183  Sterimol/B3: 4.74219
  Sterimol/B4: 6.04657  Sterimol/L: 17.7267 
 
 Surface and Volume Properties
  Accessible surface: 588.313  Positive charged surface: 278.08  Negative charged surface: 294.638  Volume: 336
  Hydrophobic surface: 568.428  Hydrophilic surface: 19.885
 
 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.