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PUBCHEM-ZINC05819657

 MMsINC code: MMs03398759
Type: Neutral
Formula: C8H17NOS
SMILES:   S(C(=O)CCC)CCN(C)C
InChI:   InChI=1/C8H17NOS/c1-4-5-8(10)11-7-6-9(2)3/h4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.296 g/mol  logS: -1.59197  SlogP: 1.6079  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0338162  Sterimol/B1: 2.80446  Sterimol/B2: 2.90592  Sterimol/B3: 3.264
  Sterimol/B4: 3.40182  Sterimol/L: 14.7116 
 
 Surface and Volume Properties
  Accessible surface: 415.864  Positive charged surface: 327.646  Negative charged surface: 88.2182  Volume: 187.125
  Hydrophobic surface: 327.889  Hydrophilic surface: 87.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03398760
PUBCHEM-ZINC05819657