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NCID-ZINC04522244

 MMsINC code: MMs02389042
Type: Neutral
Formula: C4H9NOS
SMILES:   SC(C(=O)N)(C)C
InChI:   InChI=1/C4H9NOS/c1-4(2,7)3(5)6/h7H,1-2H3,(H2,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.188 g/mol  logS: -1.51198  SlogP: 0.1801  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.451052  Sterimol/B1: 2.32108  Sterimol/B2: 2.37553  Sterimol/B3: 4.43126
  Sterimol/B4: 4.8737  Sterimol/L: 8.33708 
 
 Surface and Volume Properties
  Accessible surface: 283.667  Positive charged surface: 161.885  Negative charged surface: 121.782  Volume: 112.625
  Hydrophobic surface: 108.146  Hydrophilic surface: 175.521
 
 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.