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APOLLO-ZINC01575892

 MMsINC code: MMs00049496
Type: Ionized
Formula: C4H12NOS+
SMILES:   S(CC[NH3+])CCO
InChI:   InChI=1/C4H11NOS/c5-1-3-7-4-2-6/h6H,1-5H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.212 g/mol  logS: -0.04685  SlogP: -1.0462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493111  Sterimol/B1: 2.37994  Sterimol/B2: 2.38009  Sterimol/B3: 2.47572
  Sterimol/B4: 3.09806  Sterimol/L: 11.9427 
 
 Surface and Volume Properties
  Accessible surface: 329.263  Positive charged surface: 271.43  Negative charged surface: 57.8336  Volume: 125.125
  Hydrophobic surface: 158.44  Hydrophilic surface: 170.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00049495
APOLLO-ZINC01575892