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IFLAB-ZINC04036419

 MMsINC code: MMs02009347
Type: Neutral
Formula: C13H14N2OS
SMILES:   S1\C(=C/c2ccc(cc2)C(C)C)\C(=O)NC1=N
InChI:   InChI=1/C13H14N2OS/c1-8(2)10-5-3-9(4-6-10)7-11-12(16)15-13(14)17-11/h3-8H,1-2H3,(H2,14,15,16)/b11-7-

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Potential Energy
Epot(MMFF94)=46.9399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -4.79578  SlogP: 2.94867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509607  Sterimol/B1: 2.48941  Sterimol/B2: 4.09732  Sterimol/B3: 4.48293
  Sterimol/B4: 4.55501  Sterimol/L: 14.2795 
 
 Surface and Volume Properties
  Accessible surface: 466.544  Positive charged surface: 270.017  Negative charged surface: 196.527  Volume: 235.875
  Hydrophobic surface: 249.385  Hydrophilic surface: 217.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.