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ASINEX-ZINC00795715

 MMsINC code: MMs00167267
Type: Neutral
Formula: C16H13NO3S3
SMILES:   s1cccc1-c1csc(NC(=O)c2sccc2)c1C(OCC)=O
InChI:   InChI=1/C16H13NO3S3/c1-2-20-16(19)13-10(11-5-3-7-21-11)9-23-15(13)17-14(18)12-6-4-8-22-12/h3-9H,2H2,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.482 g/mol  logS: -5.88442  SlogP: 4.9671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044151  Sterimol/B1: 2.10323  Sterimol/B2: 2.50809  Sterimol/B3: 4.85062
  Sterimol/B4: 9.10118  Sterimol/L: 16.8252 
 
 Surface and Volume Properties
  Accessible surface: 586.247  Positive charged surface: 265.059  Negative charged surface: 321.187  Volume: 310.25
  Hydrophobic surface: 502.532  Hydrophilic surface: 83.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.