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PUBCHEM-ZINC02387297

 MMsINC code: MMs02886677
Type: Neutral
Formula: C4H11NOS
SMILES:   S(=O)(N)C(C)(C)C
InChI:   InChI=1/C4H11NOS/c1-4(2,3)7(5)6/h5H2,1-3H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.204 g/mol  logS: -0.91874  SlogP: 0.4073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.439852  Sterimol/B1: 1.969  Sterimol/B2: 2.94335  Sterimol/B3: 3.67849
  Sterimol/B4: 5.33859  Sterimol/L: 8.53256 
 
 Surface and Volume Properties
  Accessible surface: 287.763  Positive charged surface: 193.318  Negative charged surface: 94.4454  Volume: 117.25
  Hydrophobic surface: 128.532  Hydrophilic surface: 159.231
 
 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.