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ALFAAESAR-ZINC02559122

 MMsINC code: MMs00023653
Type: Tautomer
Formula: C9H12S
SMILES:   Sc1c(cc(cc1C)C)C
InChI:   InChI=1/C9H12S/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.261 g/mol  logS: -3.19772  SlogP: 2.90056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668712  Sterimol/B1: 2.30268  Sterimol/B2: 2.49289  Sterimol/B3: 4.75202
  Sterimol/B4: 4.7534  Sterimol/L: 10.1833 
 
 Surface and Volume Properties
  Accessible surface: 352.938  Positive charged surface: 208.522  Negative charged surface: 144.416  Volume: 162.125
  Hydrophobic surface: 315.911  Hydrophilic surface: 37.027
 
 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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Parent related molecule:


MMs00023652
ALFAAESAR-ZINC02559122