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CHEMBLOCK-ZINC01010370

 MMsINC code: MMs00510247
Type: Neutral
Formula: C23H22N4OS
SMILES:   s1c2nc3CCCCCCc3cc2c(N)c1C(=O)Nc1cc2c(nc1)cccc2
InChI:   InChI=1/C23H22N4OS/c24-20-17-12-15-7-3-1-2-4-10-19(15)27-23(17)29-21(20)22(28)26-16-11-14-8-5-6-9-18(14)25-13-16/h5-6,8-9,11-13H,1-4,7,10,24H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.522 g/mol  logS: -6.94325  SlogP: 5.33794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340647  Sterimol/B1: 2.5314  Sterimol/B2: 3.25252  Sterimol/B3: 4.17298
  Sterimol/B4: 5.91738  Sterimol/L: 20.2689 
 
 Surface and Volume Properties
  Accessible surface: 646.436  Positive charged surface: 404.655  Negative charged surface: 232.177  Volume: 374.5
  Hydrophobic surface: 531.609  Hydrophilic surface: 114.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.