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BACHEM-ZINC01529464

 MMsINC code: MMs00482151
Type: Neutral
Formula: C6H11NO3S
SMILES:   S(CCC(NC=O)C(O)=O)C
InChI:   InChI=1/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.224 g/mol  logS: -0.84888  SlogP: -0.0613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808916  Sterimol/B1: 2.92704  Sterimol/B2: 2.96414  Sterimol/B3: 3.92507
  Sterimol/B4: 4.65921  Sterimol/L: 11.62 
 
 Surface and Volume Properties
  Accessible surface: 368.97  Positive charged surface: 228.706  Negative charged surface: 140.264  Volume: 159.375
  Hydrophobic surface: 169.397  Hydrophilic surface: 199.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00482152
BACHEM-ZINC01529464