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NCID-ZINC01698539

 MMsINC code: MMs02328815
Type: Neutral
Formula: C11H12S
SMILES:   S(C(C)C)C#Cc1ccccc1
InChI:   InChI=1/C11H12S/c1-10(2)12-9-8-11-6-4-3-5-7-11/h3-7,10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.283 g/mol  logS: -3.98894  SlogP: 3.13721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339285  Sterimol/B1: 2.32452  Sterimol/B2: 3.54869  Sterimol/B3: 3.72961
  Sterimol/B4: 4.18787  Sterimol/L: 13.6883 
 
 Surface and Volume Properties
  Accessible surface: 415.979  Positive charged surface: 235.014  Negative charged surface: 180.965  Volume: 193.625
  Hydrophobic surface: 338.221  Hydrophilic surface: 77.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.