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ENAMINE-ZINC02455967

 MMsINC code: MMs01251243
Type: Neutral
Formula: C18H16N4OS
SMILES:   S=C1NN=C(N1c1ccc(OCC)cc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H16N4OS/c1-2-23-13-9-7-12(8-10-13)22-17(20-21-18(22)24)15-11-19-16-6-4-3-5-14(15)16/h3-11,19H,2H2,1H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.419 g/mol  logS: -5.55382  SlogP: 3.6229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506754  Sterimol/B1: 3.32243  Sterimol/B2: 3.65396  Sterimol/B3: 4.18938
  Sterimol/B4: 8.62099  Sterimol/L: 16.6097 
 
 Surface and Volume Properties
  Accessible surface: 582.034  Positive charged surface: 320.631  Negative charged surface: 255.458  Volume: 314.875
  Hydrophobic surface: 382.786  Hydrophilic surface: 199.248
 
 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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Ions/Tautomers related molecules: no related molecules available.