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CHEMDIV-ZINC06752346

 MMsINC code: MMs01015515
Type: Neutral
Formula: C18H16N4OS
SMILES:   S(Cc1nc(oc1C)-c1ccc(cc1)C)c1[nH]c2c(n1)cncc2
InChI:   InChI=1/C18H16N4OS/c1-11-3-5-13(6-4-11)17-20-16(12(2)23-17)10-24-18-21-14-7-8-19-9-15(14)22-18/h3-9H,10H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.419 g/mol  logS: -6.3779  SlogP: 4.78844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321198  Sterimol/B1: 2.77114  Sterimol/B2: 3.68957  Sterimol/B3: 4.2055
  Sterimol/B4: 7.2887  Sterimol/L: 20.3279 
 
 Surface and Volume Properties
  Accessible surface: 615.503  Positive charged surface: 388.273  Negative charged surface: 227.23  Volume: 317.625
  Hydrophobic surface: 481.81  Hydrophilic surface: 133.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01015516
CHEMDIV-ZINC06752346