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PUBCHEM-ZINC06445287

 MMsINC code: MMs03736417
Type: Neutral
Formula: C22H22ClN3O4S
SMILES:   Clc1cc(NC(=S)N(Cc2cc3c(nc2O)cc2OCCOc2c3)CCCO)ccc1
InChI:   InChI=1/C22H22ClN3O4S/c23-16-3-1-4-17(11-16)24-22(31)26(5-2-6-27)13-15-9-14-10-19-20(30-8-7-29-19)12-18(14)25-21(15)28/h1,3-4,9-12,27H,2,5-8,13H2,(H,24,31)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.954 g/mol  logS: -6.06465  SlogP: 4.2128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782194  Sterimol/B1: 3.02072  Sterimol/B2: 3.29574  Sterimol/B3: 5.88169
  Sterimol/B4: 9.76654  Sterimol/L: 17.5659 
 
 Surface and Volume Properties
  Accessible surface: 712.552  Positive charged surface: 436.242  Negative charged surface: 271.021  Volume: 405.375
  Hydrophobic surface: 522.969  Hydrophilic surface: 189.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.