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CHEMDIV-ZINC02465493

 MMsINC code: MMs00878083
Type: Neutral
Formula: C18H14FN3O2S
SMILES:   s1c(C)c(CC)c(C#N)c1NC(=O)c1noc(c1)-c1ccc(F)cc1
InChI:   InChI=1/C18H14FN3O2S/c1-3-13-10(2)25-18(14(13)9-20)21-17(23)15-8-16(24-22-15)11-4-6-12(19)7-5-11/h4-8H,3H2,1-2H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.393 g/mol  logS: -6.14932  SlogP: 4.53697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107707  Sterimol/B1: 2.05579  Sterimol/B2: 3.70958  Sterimol/B3: 4.38026
  Sterimol/B4: 5.60114  Sterimol/L: 19.6417 
 
 Surface and Volume Properties
  Accessible surface: 600.88  Positive charged surface: 297.525  Negative charged surface: 303.355  Volume: 317.125
  Hydrophobic surface: 444.728  Hydrophilic surface: 156.152
 
 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.