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ACROSORGANICS-ZINC03860153

 MMsINC code: MMs00015281
Type: Neutral
Formula: C6H9NO2S
SMILES:   S1CCC(NC(=O)C)C1=O
InChI:   InChI=1/C6H9NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.209 g/mol  logS: -1.50027  SlogP: 0.1546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977801  Sterimol/B1: 2.75984  Sterimol/B2: 2.82037  Sterimol/B3: 3.15007
  Sterimol/B4: 4.39498  Sterimol/L: 10.6479 
 
 Surface and Volume Properties
  Accessible surface: 330.916  Positive charged surface: 193.131  Negative charged surface: 137.785  Volume: 140
  Hydrophobic surface: 192.854  Hydrophilic surface: 138.062
 
 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: no related molecules available.