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SIAL-ZINC00402639

 MMsINC code: MMs03912650
Type: Neutral
Formula: C8H18NOS+
SMILES:   S(C(C[N+](C)(C)C)C)C(=O)C
InChI:   InChI=1/C8H18NOS/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.304 g/mol  logS: -1.07181  SlogP: 1.3608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160683  Sterimol/B1: 2.27414  Sterimol/B2: 2.89424  Sterimol/B3: 3.65184
  Sterimol/B4: 6.13037  Sterimol/L: 11.4723 
 
 Surface and Volume Properties
  Accessible surface: 379.332  Positive charged surface: 298.39  Negative charged surface: 80.9421  Volume: 185
  Hydrophobic surface: 267.786  Hydrophilic surface: 111.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.