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PUBCHEM-ZINC02043404

 MMsINC code: MMs02864043
Type: Neutral
Formula: C5H11NOS
SMILES:   S(CCC(N)C=O)C
InChI:   InChI=1/C5H11NOS/c1-8-3-2-5(6)4-7/h4-5H,2-3,6H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.215 g/mol  logS: -0.5081  SlogP: 0.2657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0808501  Sterimol/B1: 2.87351  Sterimol/B2: 3.04877  Sterimol/B3: 3.11731
  Sterimol/B4: 3.56033  Sterimol/L: 11.6159 
 
 Surface and Volume Properties
  Accessible surface: 326.208  Positive charged surface: 211.004  Negative charged surface: 115.204  Volume: 133.25
  Hydrophobic surface: 177.189  Hydrophilic surface: 149.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02864044
PUBCHEM-ZINC02043404