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CHEMBRIDGE-ZINC02873572

 MMsINC code: MMs00730961
Type: Neutral
Formula: C17H14N4S
SMILES:   S(Cc1[nH]c2c(n1)cccc2)c1[nH]cc(n1)-c1ccccc1
InChI:   InChI=1/C17H14N4S/c1-2-6-12(7-3-1)15-10-18-17(21-15)22-11-16-19-13-8-4-5-9-14(13)20-16/h1-10H,11H2,(H,18,21)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.393 g/mol  logS: -6.02684  SlogP: 4.5117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034542  Sterimol/B1: 2.98921  Sterimol/B2: 3.86395  Sterimol/B3: 4.04661
  Sterimol/B4: 6.92624  Sterimol/L: 18.5851 
 
 Surface and Volume Properties
  Accessible surface: 567.319  Positive charged surface: 311.657  Negative charged surface: 255.662  Volume: 291
  Hydrophobic surface: 415.341  Hydrophilic surface: 151.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00730962
CHEMBRIDGE-ZINC02873572