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APOLLO-ZINC00056939

 MMsINC code: MMs00042228
Type: Neutral
Formula: C11H16S2
SMILES:   SCc1c(C)c(CS)c(cc1C)C
InChI:   InChI=1/C11H16S2/c1-7-4-8(2)11(6-13)9(3)10(7)5-12/h4,12-13H,5-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.381 g/mol  logS: -4.73068  SlogP: 4.00426  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0856905  Sterimol/B1: 2.50173  Sterimol/B2: 3.25395  Sterimol/B3: 3.81366
  Sterimol/B4: 6.30438  Sterimol/L: 11.282 
 
 Surface and Volume Properties
  Accessible surface: 415.182  Positive charged surface: 242.28  Negative charged surface: 172.903  Volume: 214.125
  Hydrophobic surface: 315.3  Hydrophilic surface: 99.882
 
 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.