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IBS-ZINC02343624

MMsINC code: MMs01838087

Type: Neutral
Formula: C22H24N4O3S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(CCC(C)C)c1N)cccc3)c1ccc(OC)cc1
InChI:   InChI=1/C22H24N4O3S/c1-14(2)12-13-26-21(23)20(30(27,28)16-10-8-15(29-3)9-11-16)19-22(26)25-18-7-5-4-6-17(18)24-19/h4-11,14H,12-13,23H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=116.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.525 g/mol  logS: -6.1529  SlogP: 4.3206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092219  Sterimol/B1: 2.04323  Sterimol/B2: 3.01383  Sterimol/B3: 5.53339
  Sterimol/B4: 11.8458  Sterimol/L: 17.4355 
 
 Surface and Volume Properties
  Accessible surface: 699.41  Positive charged surface: 436.95  Negative charged surface: 262.46  Volume: 393.125
  Hydrophobic surface: 534.71  Hydrophilic surface: 164.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.