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PUBCHEM-ZINC00420070

 MMsINC code: MMs02680513
Type: Neutral
Formula: C8H8N2OS
SMILES:   s1cccc1CC(C(=O)N)C#N
InChI:   InChI=1/C8H8N2OS/c9-5-6(8(10)11)4-7-2-1-3-12-7/h1-3,6H,4H2,(H2,10,11)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.231 g/mol  logS: -1.63899  SlogP: 0.915654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105027  Sterimol/B1: 3.07855  Sterimol/B2: 3.15261  Sterimol/B3: 3.99338
  Sterimol/B4: 4.25247  Sterimol/L: 11.7607 
 
 Surface and Volume Properties
  Accessible surface: 362.177  Positive charged surface: 179.489  Negative charged surface: 182.688  Volume: 165.25
  Hydrophobic surface: 204.846  Hydrophilic surface: 157.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.