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PUBCHEM-ZINC06425235

 MMsINC code: MMs03724763
Type: Neutral
Formula: C4H11NOS
SMILES:   S(CC(N)CO)C
InChI:   InChI=1/C4H11NOS/c1-7-3-4(5)2-6/h4,6H,2-3,5H2,1H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.204 g/mol  logS: -0.07124  SlogP: -0.331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861102  Sterimol/B1: 2.74709  Sterimol/B2: 2.98755  Sterimol/B3: 3.12801
  Sterimol/B4: 3.66984  Sterimol/L: 10.9765 
 
 Surface and Volume Properties
  Accessible surface: 310.199  Positive charged surface: 223.743  Negative charged surface: 86.4557  Volume: 121.75
  Hydrophobic surface: 173.719  Hydrophilic surface: 136.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03724764
PUBCHEM-ZINC06425235