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MDPI-ZINC03847504

 MMsINC code: MMs02181024
Type: Neutral
Formula: C11H12S
SMILES:   s1c2c(cccc2C(C)C)cc1
InChI:   InChI=1/C11H12S/c1-8(2)10-5-3-4-9-6-7-12-11(9)10/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.283 g/mol  logS: -4.07622  SlogP: 4.0247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138008  Sterimol/B1: 2.37313  Sterimol/B2: 4.00194  Sterimol/B3: 4.87606
  Sterimol/B4: 5.22228  Sterimol/L: 10.5669 
 
 Surface and Volume Properties
  Accessible surface: 374.473  Positive charged surface: 201.893  Negative charged surface: 166.494  Volume: 184.75
  Hydrophobic surface: 334.461  Hydrophilic surface: 40.012
 
 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.