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ASINEX-ZINC00898254

 MMsINC code: MMs00211835
Type: Neutral
Formula: C22H18ClN5O4S
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccc(S(=O)(=O)Nc2nc(ccn2)C)cc1
InChI:   InChI=1/C22H18ClN5O4S/c1-13-11-12-24-22(25-13)28-33(30,31)16-9-7-15(8-10-16)26-21(29)19-14(2)32-27-20(19)17-5-3-4-6-18(17)23/h3-12H,1-2H3,(H,26,29)(H,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.936 g/mol  logS: -6.92391  SlogP: 4.45494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066404  Sterimol/B1: 3.02603  Sterimol/B2: 5.14143  Sterimol/B3: 5.2917
  Sterimol/B4: 7.52758  Sterimol/L: 18.6542 
 
 Surface and Volume Properties
  Accessible surface: 737.699  Positive charged surface: 371.944  Negative charged surface: 365.755  Volume: 408.25
  Hydrophobic surface: 580.265  Hydrophilic surface: 157.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.