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PUBCHEM-ZINC05138359

 MMsINC code: MMs03210353
Type: Neutral
Formula: C5H11NOS
SMILES:   SCCNC(=O)CC
InChI:   InChI=1/C5H11NOS/c1-2-5(7)6-3-4-8/h8H,2-4H2,1H3,(H,6,7)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.94647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.215 g/mol  logS: -0.9607  SlogP: 0.4424  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0440577  Sterimol/B1: 2.375  Sterimol/B2: 2.37536  Sterimol/B3: 2.9619
  Sterimol/B4: 2.98634  Sterimol/L: 12.3142 
 
 Surface and Volume Properties
  Accessible surface: 335.346  Positive charged surface: 228.019  Negative charged surface: 107.327  Volume: 133
  Hydrophobic surface: 209.591  Hydrophilic surface: 125.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.