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ACROSORGANICS-ZINC01677743

 MMsINC code: MMs00010665
Type: Neutral
Formula: C7H15NO2S
SMILES:   S(CCC(N)C(OCC)=O)C
InChI:   InChI=1/C7H15NO2S/c1-3-10-7(9)6(8)4-5-11-2/h6H,3-5,8H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.268 g/mol  logS: -1.21093  SlogP: 0.6299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500457  Sterimol/B1: 2.38076  Sterimol/B2: 2.72547  Sterimol/B3: 3.33363
  Sterimol/B4: 5.61243  Sterimol/L: 13.9531 
 
 Surface and Volume Properties
  Accessible surface: 410.418  Positive charged surface: 275.04  Negative charged surface: 135.379  Volume: 179.5
  Hydrophobic surface: 261.532  Hydrophilic surface: 148.886
 
 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.