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IBS-ZINC02416456

 MMsINC code: MMs01856957
Type: Neutral
Formula: C24H21N5O2S2
SMILES:   s1cccc1S(=O)(=O)c1c2nc3c(nc2n(\N=C/c2ccc(cc2)C(C)C)c1N)cccc3
InChI:   InChI=1/C24H21N5O2S2/c1-15(2)17-11-9-16(10-12-17)14-26-29-23(25)22(33(30,31)20-8-5-13-32-20)21-24(29)28-19-7-4-3-6-18(19)27-21/h3-15H,25H2,1-2H3/b26-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=216.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.597 g/mol  logS: -8.01961  SlogP: 5.0666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178668  Sterimol/B1: 3.04492  Sterimol/B2: 5.87748  Sterimol/B3: 6.52257
  Sterimol/B4: 6.67396  Sterimol/L: 17.0888 
 
 Surface and Volume Properties
  Accessible surface: 709.947  Positive charged surface: 381.104  Negative charged surface: 328.843  Volume: 422.5
  Hydrophobic surface: 524.61  Hydrophilic surface: 185.337
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.