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IBS-ZINC02414814

 MMsINC code: MMs01856443
Type: Neutral
Formula: C24H20N6O2S
SMILES:   S(=O)(=O)(c1cc(ccc1C)C)c1c2nc3c(nc2n(\N=C\c2ccncc2)c1N)cccc3
InChI:   InChI=1/C24H20N6O2S/c1-15-7-8-16(2)20(13-15)33(31,32)22-21-24(29-19-6-4-3-5-18(19)28-21)30(23(22)25)27-14-17-9-11-26-12-10-17/h3-14H,25H2,1-2H3/b27-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.53 g/mol  logS: -5.92649  SlogP: 3.89354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965544  Sterimol/B1: 2.16324  Sterimol/B2: 3.98949  Sterimol/B3: 4.8154
  Sterimol/B4: 12.2802  Sterimol/L: 16.7238 
 
 Surface and Volume Properties
  Accessible surface: 710.256  Positive charged surface: 427.436  Negative charged surface: 282.82  Volume: 411.625
  Hydrophobic surface: 566.323  Hydrophilic surface: 143.933
 
 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.