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PUBCHEM-ZINC03652356

 MMsINC code: MMs03034456
Type: Neutral
Formula: C6H13NO3S
SMILES:   S(CCC(NCO)C(O)=O)C
InChI:   InChI=1/C6H13NO3S/c1-11-3-2-5(6(9)10)7-4-8/h5,7-8H,2-4H2,1H3,(H,9,10)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.24 g/mol  logS: -0.04993  SlogP: -0.2679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711516  Sterimol/B1: 2.71438  Sterimol/B2: 2.84607  Sterimol/B3: 3.85815
  Sterimol/B4: 4.87126  Sterimol/L: 12.162 
 
 Surface and Volume Properties
  Accessible surface: 381.268  Positive charged surface: 262.38  Negative charged surface: 118.888  Volume: 166.25
  Hydrophobic surface: 186.493  Hydrophilic surface: 194.775
 
 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


MMs03034457
PUBCHEM-ZINC03652356