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NCID-ZINC01729237

 MMsINC code: MMs02352356
Type: Neutral
Formula: C7H12OS
SMILES:   S1C2CC(O)CC1CC2
InChI:   InChI=1/C7H12OS/c8-5-3-6-1-2-7(4-5)9-6/h5-8H,1-4H2/t5-,6-,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.238 g/mol  logS: -1.48464  SlogP: 1.4053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.446313  Sterimol/B1: 2.45908  Sterimol/B2: 2.84732  Sterimol/B3: 4.64729
  Sterimol/B4: 4.92241  Sterimol/L: 8.31242 
 
 Surface and Volume Properties
  Accessible surface: 303.009  Positive charged surface: 206.382  Negative charged surface: 96.6271  Volume: 139
  Hydrophobic surface: 212.239  Hydrophilic surface: 90.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.