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PUBCHEM-ZINC02556626

 MMsINC code: MMs02900497
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6063 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: 0.0521178  Sterimol/B1: 2.52124  Sterimol/B2: 3.5958  Sterimol/B3: 3.7221
  Sterimol/B4: 4.43892  Sterimol/L: 14.1723 
 
 Surface and Volume Properties
  Accessible surface: 434.776  Positive charged surface: 284.441  Negative charged surface: 150.336  Volume: 195.5
  Hydrophobic surface: 271.783  Hydrophilic surface: 162.993
 
 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.