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ASINEX-ZINC00643696

 MMsINC code: MMs00144745
Type: Neutral
Formula: C22H19ClN2O6S
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)Nc1sc2c(c1C(OC)=O)C(CC2)C(OC)=O
InChI:   InChI=1/C22H19ClN2O6S/c1-10-15(18(25-31-10)11-6-4-5-7-13(11)23)19(26)24-20-17(22(28)30-3)16-12(21(27)29-2)8-9-14(16)32-20/h4-7,12H,8-9H2,1-3H3,(H,24,26)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.921 g/mol  logS: -6.64714  SlogP: 4.60659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227461  Sterimol/B1: 2.31267  Sterimol/B2: 4.01724  Sterimol/B3: 6.323
  Sterimol/B4: 9.78502  Sterimol/L: 16.3701 
 
 Surface and Volume Properties
  Accessible surface: 726.358  Positive charged surface: 427.785  Negative charged surface: 298.573  Volume: 407
  Hydrophobic surface: 640.76  Hydrophilic surface: 85.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.