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NCID-ZINC05640573

 MMsINC code: MMs02481826
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.604 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: 0.0962069  Sterimol/B1: 2.96024  Sterimol/B2: 3.25695  Sterimol/B3: 3.59989
  Sterimol/B4: 4.3694  Sterimol/L: 13.3302 
 
 Surface and Volume Properties
  Accessible surface: 401.277  Positive charged surface: 297.385  Negative charged surface: 103.892  Volume: 185.125
  Hydrophobic surface: 283.291  Hydrophilic surface: 117.986
 
 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.