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CHEMSTAR-ZINC04554534

 MMsINC code: MMs01118107
Type: Neutral
Formula: C17H18N2OS
SMILES:   s1c(C)c(C)c(C#N)c1NC(=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C17H18N2OS/c1-10(2)13-5-7-14(8-6-13)16(20)19-17-15(9-18)11(3)12(4)21-17/h5-8,10H,1-4H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.41 g/mol  logS: -5.64903  SlogP: 4.61232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260156  Sterimol/B1: 3.62082  Sterimol/B2: 3.62774  Sterimol/B3: 3.9823
  Sterimol/B4: 5.77618  Sterimol/L: 16.8079 
 
 Surface and Volume Properties
  Accessible surface: 560.62  Positive charged surface: 317.27  Negative charged surface: 243.35  Volume: 297.625
  Hydrophobic surface: 420.33  Hydrophilic surface: 140.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.