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PUBCHEM-ZINC06020094

 MMsINC code: MMs03495221
Type: Neutral
Formula: C6H11NO3S
SMILES:   S(C(C(=O)NCC(O)=O)C)C
InChI:   InChI=1/C6H11NO3S/c1-4(11-2)6(10)7-3-5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9)/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.224 g/mol  logS: -1.07804  SlogP: -0.0613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713952  Sterimol/B1: 2.22025  Sterimol/B2: 2.55463  Sterimol/B3: 3.71297
  Sterimol/B4: 4.70131  Sterimol/L: 13.2526 
 
 Surface and Volume Properties
  Accessible surface: 370.05  Positive charged surface: 218.065  Negative charged surface: 151.985  Volume: 159.875
  Hydrophobic surface: 169.276  Hydrophilic surface: 200.774
 
 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


MMs03495222
PUBCHEM-ZINC06020094