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PUBCHEM-ZINC02244289

 MMsINC code: MMs02884625
Type: Neutral
Formula: C5H11NO3S
SMILES:   S(O)(=O)(=O)CC1NCCC1
InChI:   InChI=1/C5H11NO3S/c7-10(8,9)4-5-2-1-3-6-5/h5-6H,1-4H2,(H,7,8,9)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.03481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.213 g/mol  logS: 0.06959  SlogP: -0.9395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128754  Sterimol/B1: 2.65889  Sterimol/B2: 3.14855  Sterimol/B3: 3.57581
  Sterimol/B4: 3.68185  Sterimol/L: 10.6598 
 
 Surface and Volume Properties
  Accessible surface: 326.718  Positive charged surface: 215.063  Negative charged surface: 111.654  Volume: 137.375
  Hydrophobic surface: 190.908  Hydrophilic surface: 135.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.