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PUBCHEM-ZINC03647655

 MMsINC code: MMs03033254
Type: Neutral
Formula: C6H11NO2S
SMILES:   S1CCC(NC(=O)C)C1O
InChI:   InChI=1/C6H11NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5-6,9H,2-3H2,1H3,(H,7,8)/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.225 g/mol  logS: -0.79115  SlogP: -0.0536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10988  Sterimol/B1: 2.74703  Sterimol/B2: 2.88067  Sterimol/B3: 3.18102
  Sterimol/B4: 4.96447  Sterimol/L: 10.5783 
 
 Surface and Volume Properties
  Accessible surface: 343.761  Positive charged surface: 230.752  Negative charged surface: 113.01  Volume: 148
  Hydrophobic surface: 208.01  Hydrophilic surface: 135.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.