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NCID-ZINC01568742

 MMsINC code: MMs02229494
Type: Neutral
Formula: C8H15NO2S
SMILES:   S1CCNC1(CC(OCC)=O)C
InChI:   InChI=1/C8H15NO2S/c1-3-11-7(10)6-8(2)9-4-5-12-8/h9H,3-6H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.279 g/mol  logS: -1.49867  SlogP: 0.9922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0856597  Sterimol/B1: 2.9606  Sterimol/B2: 3.85188  Sterimol/B3: 3.87083
  Sterimol/B4: 4.23799  Sterimol/L: 11.9023 
 
 Surface and Volume Properties
  Accessible surface: 395.403  Positive charged surface: 301.362  Negative charged surface: 94.0406  Volume: 183.125
  Hydrophobic surface: 283.157  Hydrophilic surface: 112.246
 
 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.