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PUBCHEM-ZINC04894166

 MMsINC code: MMs03182229
Type: Neutral
Formula: C21H22N6OS
SMILES:   S(C(C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)C)c1nc(N)cc(n1)N
InChI:   InChI=1/C21H22N6OS/c1-3-27-16-7-5-4-6-14(16)15-10-13(8-9-17(15)27)24-20(28)12(2)29-21-25-18(22)11-19(23)26-21/h4-12H,3H2,1-2H3,(H,24,28)(H4,22,23,25,26)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.514 g/mol  logS: -6.6566  SlogP: 4.1545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179685  Sterimol/B1: 2.06212  Sterimol/B2: 2.93122  Sterimol/B3: 4.815
  Sterimol/B4: 7.98902  Sterimol/L: 19.5249 
 
 Surface and Volume Properties
  Accessible surface: 683.267  Positive charged surface: 416.426  Negative charged surface: 255.308  Volume: 380.625
  Hydrophobic surface: 406.302  Hydrophilic surface: 276.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.