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AURORAFEINCHEMIE-ZINC00388237

 MMsINC code: MMs00446726
Type: Ionized
Formula: C5H8NO3S-
SMILES:   SCC(NC(=O)C)C(=O)[O-]
InChI:   InChI=1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/p-1/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.189 g/mol  logS: -1.01522  SlogP: -1.8292  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125062  Sterimol/B1: 2.94184  Sterimol/B2: 3.05361  Sterimol/B3: 3.93998
  Sterimol/B4: 5.0126  Sterimol/L: 9.90341 
 
 Surface and Volume Properties
  Accessible surface: 327.114  Positive charged surface: 154.051  Negative charged surface: 173.063  Volume: 139
  Hydrophobic surface: 142.089  Hydrophilic surface: 185.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00446725
AURORAFEINCHEMIE-ZINC00388237