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PUBCHEM-ZINC05963119

 MMsINC code: MMs03463446
Type: Ionized
Formula: C6H16NOS+
SMILES:   S(C(C)C)CC([NH3+])CO
InChI:   InChI=1/C6H15NOS/c1-5(2)9-4-6(7)3-8/h5-6,8H,3-4,7H2,1-2H3/p+1/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.266 g/mol  logS: -0.70127  SlogP: -0.2692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109224  Sterimol/B1: 2.20005  Sterimol/B2: 2.41833  Sterimol/B3: 3.77862
  Sterimol/B4: 4.36714  Sterimol/L: 12.1693 
 
 Surface and Volume Properties
  Accessible surface: 367.576  Positive charged surface: 291.437  Negative charged surface: 76.139  Volume: 159.625
  Hydrophobic surface: 204.05  Hydrophilic surface: 163.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03463445
PUBCHEM-ZINC05963119