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PUBCHEM-ZINC01008004

 MMsINC code: MMs02755659
Type: Neutral
Formula: C19H18N4OS
SMILES:   S(CC(=O)N\N=C\c1cccnc1)c1cc(nc2c1cc(cc2)C)C
InChI:   InChI=1/C19H18N4OS/c1-13-5-6-17-16(8-13)18(9-14(2)22-17)25-12-19(24)23-21-11-15-4-3-7-20-10-15/h3-11H,12H2,1-2H3,(H,23,24)/b21-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.446 g/mol  logS: -4.7037  SlogP: 3.48904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00393851  Sterimol/B1: 1.99256  Sterimol/B2: 2.37736  Sterimol/B3: 2.5123
  Sterimol/B4: 9.51339  Sterimol/L: 20.0645 
 
 Surface and Volume Properties
  Accessible surface: 638.492  Positive charged surface: 406.006  Negative charged surface: 227.176  Volume: 336
  Hydrophobic surface: 499.537  Hydrophilic surface: 138.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02755660
PUBCHEM-ZINC01008004