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ASINEX-ZINC01366609

 MMsINC code: MMs00249115
Type: Neutral
Formula: C22H19ClN2O4S
SMILES:   Clc1c2c(sc1C(=O)N(Cc1cc3c(nc1O)cc(OC)cc3)CCO)cccc2
InChI:   InChI=1/C22H19ClN2O4S/c1-29-15-7-6-13-10-14(21(27)24-17(13)11-15)12-25(8-9-26)22(28)20-19(23)16-4-2-3-5-18(16)30-20/h2-7,10-11,26H,8-9,12H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.923 g/mol  logS: -5.96625  SlogP: 4.7182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204432  Sterimol/B1: 3.74149  Sterimol/B2: 6.44662  Sterimol/B3: 6.8381
  Sterimol/B4: 7.30007  Sterimol/L: 15.4269 
 
 Surface and Volume Properties
  Accessible surface: 660.57  Positive charged surface: 403.865  Negative charged surface: 246.456  Volume: 382.875
  Hydrophobic surface: 516.641  Hydrophilic surface: 143.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.