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CHEMDIV-ZINC04880561

 MMsINC code: MMs00960145
Type: Neutral
Formula: C19H17ClN2O4S
SMILES:   Clc1ccc(cc1)-c1onc(c1)C(=O)Nc1sc(C)c(C)c1C(OCC)=O
InChI:   InChI=1/C19H17ClN2O4S/c1-4-25-19(24)16-10(2)11(3)27-18(16)21-17(23)14-9-15(26-22-14)12-5-7-13(20)8-6-12/h5-9H,4H2,1-3H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.874 g/mol  logS: -6.43142  SlogP: 5.10234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01867  Sterimol/B1: 2.09681  Sterimol/B2: 2.52188  Sterimol/B3: 4.69493
  Sterimol/B4: 10.3281  Sterimol/L: 19.6716 
 
 Surface and Volume Properties
  Accessible surface: 677.723  Positive charged surface: 333.007  Negative charged surface: 344.717  Volume: 355.75
  Hydrophobic surface: 555.141  Hydrophilic surface: 122.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.