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ACROSORGANICS-ZINC00162632

 MMsINC code: MMs00006028
Type: Neutral
Formula: C5H11NO2S
SMILES:   SCC(N)C(OCC)=O
InChI:   InChI=1/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.214 g/mol  logS: -1.00574  SlogP: -0.1934  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0833121  Sterimol/B1: 2.78361  Sterimol/B2: 2.96866  Sterimol/B3: 3.1264
  Sterimol/B4: 4.2511  Sterimol/L: 11.6569 
 
 Surface and Volume Properties
  Accessible surface: 348.676  Positive charged surface: 237.382  Negative charged surface: 111.294  Volume: 140
  Hydrophobic surface: 188.097  Hydrophilic surface: 160.579
 
 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.