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PUBCHEM-ZINC01045751

 MMsINC code: MMs02760632
Type: Tautomer
Formula: C20H18N4OS
SMILES:   S=C(Nc1ccc(Oc2ccc(\N=C/c3ccncc3)cc2)cc1)NC
InChI:   InChI=1/C20H18N4OS/c1-21-20(26)24-17-4-8-19(9-5-17)25-18-6-2-16(3-7-18)23-14-15-10-12-22-13-11-15/h2-14H,1H3,(H2,21,24,26)/b23-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.457 g/mol  logS: -5.09414  SlogP: 4.5407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378908  Sterimol/B1: 2.74176  Sterimol/B2: 2.79808  Sterimol/B3: 4.89512
  Sterimol/B4: 6.8378  Sterimol/L: 19.8998 
 
 Surface and Volume Properties
  Accessible surface: 622.415  Positive charged surface: 423.357  Negative charged surface: 199.057  Volume: 343
  Hydrophobic surface: 473.216  Hydrophilic surface: 149.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02760631
PUBCHEM-ZINC01045751