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NCID-ZINC01720049

 MMsINC code: MMs02345041
Type: Neutral
Formula: C4H10OS
SMILES:   S(C(O)(C)C)C
InChI:   InChI=1/C4H10OS/c1-4(2,5)6-3/h5H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.74755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.189 g/mol  logS: -1.09026  SlogP: 1.0778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252565  Sterimol/B1: 2.55695  Sterimol/B2: 2.68961  Sterimol/B3: 3.69961
  Sterimol/B4: 4.03611  Sterimol/L: 8.81512 
 
 Surface and Volume Properties
  Accessible surface: 280.973  Positive charged surface: 168.241  Negative charged surface: 112.732  Volume: 110.25
  Hydrophobic surface: 167.765  Hydrophilic surface: 113.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.