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ASINEX-ZINC00793278

 MMsINC code: MMs00165758
Type: Neutral
Formula: C17H15ClN2O4S3
SMILES:   Clc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3sccc3)cc2)ccc1C
InChI:   InChI=1/C17H15ClN2O4S3/c1-12-4-5-14(11-16(12)18)20-26(21,22)15-8-6-13(7-9-15)19-27(23,24)17-3-2-10-25-17/h2-11,19-20H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.968 g/mol  logS: -5.56833  SlogP: 4.31152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127861  Sterimol/B1: 2.78227  Sterimol/B2: 4.42757  Sterimol/B3: 4.83426
  Sterimol/B4: 7.66778  Sterimol/L: 16.3925 
 
 Surface and Volume Properties
  Accessible surface: 626.189  Positive charged surface: 264.559  Negative charged surface: 361.63  Volume: 355.625
  Hydrophobic surface: 462.21  Hydrophilic surface: 163.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.