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IBS-ZINC02198301

 MMsINC code: MMs01799636
Type: Neutral
Formula: C23H20ClN5O3S
SMILES:   Clc1ccc(-n2c(nnc2SCC(=O)Nc2cc(OC)cc(OC)c2)-c2ncccc2)cc1
InChI:   InChI=1/C23H20ClN5O3S/c1-31-18-11-16(12-19(13-18)32-2)26-21(30)14-33-23-28-27-22(20-5-3-4-10-25-20)29(23)17-8-6-15(24)7-9-17/h3-13H,14H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.964 g/mol  logS: -7.55219  SlogP: 4.7307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243335  Sterimol/B1: 2.03374  Sterimol/B2: 4.87991  Sterimol/B3: 5.25802
  Sterimol/B4: 7.43234  Sterimol/L: 22.1929 
 
 Surface and Volume Properties
  Accessible surface: 767.276  Positive charged surface: 469.306  Negative charged surface: 297.97  Volume: 428.125
  Hydrophobic surface: 628.791  Hydrophilic surface: 138.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.