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PUBCHEM-ZINC05420850

 MMsINC code: MMs03264029
Type: Neutral
Formula: C8H17NOS
SMILES:   S(C(=O)NC(CCCC)C)C
InChI:   InChI=1/C8H17NOS/c1-4-5-6-7(2)9-8(10)11-3/h7H,4-6H2,1-3H3,(H,9,10)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.3441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.296 g/mol  logS: -2.69758  SlogP: 2.6377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691438  Sterimol/B1: 2.24317  Sterimol/B2: 2.65158  Sterimol/B3: 3.42018
  Sterimol/B4: 6.51866  Sterimol/L: 13.0447 
 
 Surface and Volume Properties
  Accessible surface: 416.332  Positive charged surface: 275.692  Negative charged surface: 140.64  Volume: 188.25
  Hydrophobic surface: 291.728  Hydrophilic surface: 124.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.