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PUBCHEM-ZINC05710205

 MMsINC code: MMs03355151
Type: Neutral
Formula: C20H17ClN2O3S
SMILES:   Clc1cc(NC(=O)Nc2scc(-c3ccccc3)c2C(OCC)=O)ccc1
InChI:   InChI=1/C20H17ClN2O3S/c1-2-26-19(24)17-16(13-7-4-3-5-8-13)12-27-18(17)23-20(25)22-15-10-6-9-14(21)11-15/h3-12H,2H2,1H3,(H2,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.886 g/mol  logS: -7.08667  SlogP: 5.8892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526833  Sterimol/B1: 2.07422  Sterimol/B2: 2.48125  Sterimol/B3: 5.1233
  Sterimol/B4: 9.03314  Sterimol/L: 19.2311 
 
 Surface and Volume Properties
  Accessible surface: 666.301  Positive charged surface: 337.047  Negative charged surface: 329.254  Volume: 356.25
  Hydrophobic surface: 565.712  Hydrophilic surface: 100.589
 
 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.