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NCID-ZINC01605177

 MMsINC code: MMs02257450
Type: Neutral
Formula: C8H17NO2S
SMILES:   S(CCC(N)C(OC(C)C)=O)C
InChI:   InChI=1/C8H17NO2S/c1-6(2)11-8(10)7(9)4-5-12-3/h6-7H,4-5,9H2,1-3H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.295 g/mol  logS: -1.53814  SlogP: 1.0184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084601  Sterimol/B1: 2.31126  Sterimol/B2: 2.46299  Sterimol/B3: 4.58857
  Sterimol/B4: 5.49662  Sterimol/L: 14.0848 
 
 Surface and Volume Properties
  Accessible surface: 432.403  Positive charged surface: 292.227  Negative charged surface: 140.175  Volume: 195.125
  Hydrophobic surface: 271.158  Hydrophilic surface: 161.245
 
 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.