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NCID-ZINC01679164

 MMsINC code: MMs02313779
Type: Tautomer
Formula: C10H14S
SMILES:   Sc1c(cccc1C)C(C)C
InChI:   InChI=1/C10H14S/c1-7(2)9-6-4-5-8(3)10(9)11/h4-7,11H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.288 g/mol  logS: -3.75424  SlogP: 3.40712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155945  Sterimol/B1: 3.52972  Sterimol/B2: 3.69017  Sterimol/B3: 3.77265
  Sterimol/B4: 5.46206  Sterimol/L: 10.5256 
 
 Surface and Volume Properties
  Accessible surface: 372.715  Positive charged surface: 223.968  Negative charged surface: 148.747  Volume: 180.25
  Hydrophobic surface: 297.441  Hydrophilic surface: 75.274
 
 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:


MMs02313778
NCID-ZINC01679164