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NCID-ZINC01764187

 MMsINC code: MMs02368866
Type: Neutral
Formula: C7H14OS
SMILES:   S(C(C)C)CCC(=O)C
InChI:   InChI=1/C7H14OS/c1-6(2)9-5-4-7(3)8/h6H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.254 g/mol  logS: -1.45747  SlogP: 2.1071  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0573084  Sterimol/B1: 2.07048  Sterimol/B2: 2.56312  Sterimol/B3: 3.22108
  Sterimol/B4: 4.66357  Sterimol/L: 12.3822 
 
 Surface and Volume Properties
  Accessible surface: 365.905  Positive charged surface: 240.508  Negative charged surface: 125.396  Volume: 158.5
  Hydrophobic surface: 257.467  Hydrophilic surface: 108.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.