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NCID-ZINC01561052

 MMsINC code: MMs02223291
Type: Neutral
Formula: C4H9NOS
SMILES:   S1CC(NC1)CO
InChI:   InChI=1/C4H9NOS/c6-1-4-2-7-3-5-4/h4-6H,1-3H2/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.188 g/mol  logS: -0.00116  SlogP: -0.3588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164198  Sterimol/B1: 2.05355  Sterimol/B2: 2.916  Sterimol/B3: 3.04533
  Sterimol/B4: 4.63831  Sterimol/L: 8.60957 
 
 Surface and Volume Properties
  Accessible surface: 286.39  Positive charged surface: 214.402  Negative charged surface: 71.9874  Volume: 112
  Hydrophobic surface: 148.121  Hydrophilic surface: 138.269
 
 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: no related molecules available.