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NCID-ZINC01688652

 MMsINC code: MMs02321267
Type: Neutral
Formula: C10H14O2S
SMILES:   s1c(C)c(cc1C)CCCC(O)=O
InChI:   InChI=1/C10H14O2S/c1-7-6-9(8(2)13-7)4-3-5-10(11)12/h6H,3-5H2,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.286 g/mol  logS: -1.77997  SlogP: 2.77221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887988  Sterimol/B1: 2.21015  Sterimol/B2: 3.13632  Sterimol/B3: 3.57079
  Sterimol/B4: 6.14123  Sterimol/L: 13.6165 
 
 Surface and Volume Properties
  Accessible surface: 414.284  Positive charged surface: 248.407  Negative charged surface: 165.877  Volume: 194
  Hydrophobic surface: 315.613  Hydrophilic surface: 98.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02321268
NCID-ZINC01688652