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PUBCHEM-ZINC05954990

 MMsINC code: MMs03458819
Type: Neutral
Formula: C7H14OS
SMILES:   S1C(OCC1C)(CC)C
InChI:   InChI=1/C7H14OS/c1-4-7(3)8-5-6(2)9-7/h6H,4-5H2,1-3H3/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.254 g/mol  logS: -2.11326  SlogP: 2.2645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149418  Sterimol/B1: 2.35973  Sterimol/B2: 3.31873  Sterimol/B3: 3.67682
  Sterimol/B4: 4.61735  Sterimol/L: 10.5678 
 
 Surface and Volume Properties
  Accessible surface: 341.114  Positive charged surface: 239.24  Negative charged surface: 101.874  Volume: 153.375
  Hydrophobic surface: 244.308  Hydrophilic surface: 96.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.