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ASINEX-ZINC01332338

 MMsINC code: MMs00237837
Type: Neutral
Formula: C20H17ClN2O3S
SMILES:   Clc1cc(NC(=O)CSc2ccccc2NC(=O)c2occc2)ccc1C
InChI:   InChI=1/C20H17ClN2O3S/c1-13-8-9-14(11-15(13)21)22-19(24)12-27-18-7-3-2-5-16(18)23-20(25)17-6-4-10-26-17/h2-11H,12H2,1H3,(H,22,24)(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.886 g/mol  logS: -7.01903  SlogP: 5.22452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114968  Sterimol/B1: 2.45806  Sterimol/B2: 3.03523  Sterimol/B3: 4.56333
  Sterimol/B4: 8.48366  Sterimol/L: 18.6324 
 
 Surface and Volume Properties
  Accessible surface: 671.198  Positive charged surface: 331.483  Negative charged surface: 339.715  Volume: 358
  Hydrophobic surface: 554.08  Hydrophilic surface: 117.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.