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PUBCHEM-ZINC03469204

 MMsINC code: MMs03014822
Type: Neutral
Formula: C17H18N4OS
SMILES:   s1ccc(C)c1\C=N\NC(=O)c1cc2nc(n(c2cc1)CC)C
InChI:   InChI=1/C17H18N4OS/c1-4-21-12(3)19-14-9-13(5-6-15(14)21)17(22)20-18-10-16-11(2)7-8-23-16/h5-10H,4H2,1-3H3,(H,20,22)/b18-10+

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Potential Energy
Epot(MMFF94)=74.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.424 g/mol  logS: -4.1385  SlogP: 3.76484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112607  Sterimol/B1: 2.06553  Sterimol/B2: 2.40575  Sterimol/B3: 3.5933
  Sterimol/B4: 6.27458  Sterimol/L: 18.8604 
 
 Surface and Volume Properties
  Accessible surface: 602.66  Positive charged surface: 334.233  Negative charged surface: 268.427  Volume: 313.75
  Hydrophobic surface: 476.707  Hydrophilic surface: 125.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.