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MAYBRIDGE-ZINC00172483

 MMsINC code: MMs02146709
Type: Neutral
Formula: C10H7NS
SMILES:   s1c2c(cccc2)c(C)c1C#N
InChI:   InChI=1/C10H7NS/c1-7-8-4-2-3-5-9(8)12-10(7)6-11/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.239 g/mol  logS: -3.54963  SlogP: 3.0814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147751  Sterimol/B1: 2.18186  Sterimol/B2: 2.33679  Sterimol/B3: 2.51189
  Sterimol/B4: 5.92371  Sterimol/L: 11.7708 
 
 Surface and Volume Properties
  Accessible surface: 353.068  Positive charged surface: 159.897  Negative charged surface: 187.877  Volume: 165.875
  Hydrophobic surface: 279.53  Hydrophilic surface: 73.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.