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MAYBRIDGE-ZINC00172250

 MMsINC code: MMs02146605
Type: Neutral
Formula: C11H9NS
SMILES:   s1cc(c2cc(ccc12)C)CC#N
InChI:   InChI=1/C11H9NS/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7H,4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.266 g/mol  logS: -3.77163  SlogP: 3.27577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667857  Sterimol/B1: 2.43564  Sterimol/B2: 2.69982  Sterimol/B3: 3.93959
  Sterimol/B4: 6.3711  Sterimol/L: 10.3999 
 
 Surface and Volume Properties
  Accessible surface: 387.052  Positive charged surface: 188.476  Negative charged surface: 193.833  Volume: 186.5
  Hydrophobic surface: 303.335  Hydrophilic surface: 83.717
 
 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.