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ACROSORGANICS-ZINC04501371

 MMsINC code: MMs00018281
Type: Neutral
Formula: C7H15NO2S
SMILES:   SCCNC(OC(C)(C)C)=O
InChI:   InChI=1/C7H15NO2S/c1-7(2,3)10-6(9)8-4-5-11/h11H,4-5H2,1-3H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.268 g/mol  logS: -1.81002  SlogP: 1.4409  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0965909  Sterimol/B1: 2.27441  Sterimol/B2: 2.37467  Sterimol/B3: 4.05707
  Sterimol/B4: 4.87456  Sterimol/L: 13.404 
 
 Surface and Volume Properties
  Accessible surface: 399.613  Positive charged surface: 267.896  Negative charged surface: 131.716  Volume: 176.5
  Hydrophobic surface: 240.591  Hydrophilic surface: 159.022
 
 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.