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IFLAB-ZINC05299457

 MMsINC code: MMs02089825
Type: Neutral
Formula: C14H11N3OS
SMILES:   s1c2ncnc(NC(=O)c3ccccc3C)c2cc1
InChI:   InChI=1/C14H11N3OS/c1-9-4-2-3-5-10(9)13(18)17-12-11-6-7-19-14(11)16-8-15-12/h2-8H,1H3,(H,15,16,17,18)

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Potential Energy
Epot(MMFF94)=67.4809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.328 g/mol  logS: -5.30784  SlogP: 3.25202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00567243  Sterimol/B1: 2.14162  Sterimol/B2: 2.4919  Sterimol/B3: 3.00265
  Sterimol/B4: 6.83924  Sterimol/L: 14.4855 
 
 Surface and Volume Properties
  Accessible surface: 471.555  Positive charged surface: 249.844  Negative charged surface: 215.933  Volume: 245.875
  Hydrophobic surface: 371.958  Hydrophilic surface: 99.597
 
 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.