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PUBCHEM-ZINC01008004

 MMsINC code: MMs02755660
Type: Tautomer
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)=146.647 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: 0.0188102  Sterimol/B1: 2.19287  Sterimol/B2: 2.75931  Sterimol/B3: 3.46728
  Sterimol/B4: 8.56008  Sterimol/L: 17.9468 
 
 Surface and Volume Properties
  Accessible surface: 623.064  Positive charged surface: 386.819  Negative charged surface: 230.591  Volume: 333.125
  Hydrophobic surface: 479.18  Hydrophilic surface: 143.884
 
 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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Parent related molecule:


MMs02755659
PUBCHEM-ZINC01008004