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ACROSORGANICS-ZINC02166956

 MMsINC code: MMs00013041
Type: Tautomer
Formula: C8H10S
SMILES:   Sc1cc(C)c(cc1)C
InChI:   InChI=1/C8H10S/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.234 g/mol  logS: -3.3507  SlogP: 2.59214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553056  Sterimol/B1: 2.15384  Sterimol/B2: 2.623  Sterimol/B3: 3.10228
  Sterimol/B4: 5.17745  Sterimol/L: 10.0247 
 
 Surface and Volume Properties
  Accessible surface: 333.597  Positive charged surface: 176.436  Negative charged surface: 157.161  Volume: 145.25
  Hydrophobic surface: 278.005  Hydrophilic surface: 55.592
 
 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:


MMs00013040
ACROSORGANICS-ZINC02166956