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BACHEM-ZINC04899846

 MMsINC code: MMs00485407
Type: Ionized
Formula: C3H6NO6S-
SMILES:   S(OCC([NH3+])C(=O)[O-])(=O)(=O)[O-]
InChI:   InChI=1/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=-30.0065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.148 g/mol  logS: 0.13957  SlogP: -4.1764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165941  Sterimol/B1: 2.49329  Sterimol/B2: 3.03617  Sterimol/B3: 3.05372
  Sterimol/B4: 4.44928  Sterimol/L: 9.94503 
 
 Surface and Volume Properties
  Accessible surface: 309.201  Positive charged surface: 130.793  Negative charged surface: 178.407  Volume: 122.375
  Hydrophobic surface: 56.4263  Hydrophilic surface: 252.7747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 5  Basic groups: 1
  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:


MMs00485406
BACHEM-ZINC04899846