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IBS-ZINC01000415

 MMsINC code: MMs01760115
Type: Tautomer
Formula: C22H22N4O3S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(N\C=C/C(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C22H22N4O3S/c1-15-4-6-18(7-5-15)21(27)12-13-23-19-8-10-20(11-9-19)30(28,29)26-22-14-16(2)24-17(3)25-22/h4-14,23H,1-3H3,(H,24,25,26)/b13-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.509 g/mol  logS: -5.20872  SlogP: 4.01116  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0660861  Sterimol/B1: 3.94527  Sterimol/B2: 4.04257  Sterimol/B3: 4.81049
  Sterimol/B4: 6.73149  Sterimol/L: 20.5212 
 
 Surface and Volume Properties
  Accessible surface: 702.938  Positive charged surface: 374.601  Negative charged surface: 328.337  Volume: 391.875
  Hydrophobic surface: 560.445  Hydrophilic surface: 142.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01760114
IBS-ZINC01000415