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PUBCHEM-ZINC02043404

 MMsINC code: MMs02864044
Type: Ionized
Formula: C5H12NOS+
SMILES:   S(CCC([NH3+])C=O)C
InChI:   InChI=1/C5H11NOS/c1-8-3-2-5(6)4-7/h4-5H,2-3,6H2,1H3/p+1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.223 g/mol  logS: -0.48371  SlogP: -0.4511  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0768299  Sterimol/B1: 2.92481  Sterimol/B2: 2.96849  Sterimol/B3: 3.27679
  Sterimol/B4: 3.48684  Sterimol/L: 11.7375 
 
 Surface and Volume Properties
  Accessible surface: 332.726  Positive charged surface: 230.86  Negative charged surface: 101.866  Volume: 137.75
  Hydrophobic surface: 175.392  Hydrophilic surface: 157.334
 
 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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Parent related molecule:


MMs02864043
PUBCHEM-ZINC02043404