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NCID-ZINC01623403

 MMsINC code: MMs02270742
Type: Neutral
Formula: C6H9NO4S
SMILES:   S(\C=C\C(O)=O)CC(N)C(O)=O
InChI:   InChI=1/C6H9NO4S/c7-4(6(10)11)3-12-2-1-5(8)9/h1-2,4H,3,7H2,(H,8,9)(H,10,11)/b2-1+/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=19.6555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.207 g/mol  logS: -0.53803  SlogP: -0.2702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424149  Sterimol/B1: 2.81077  Sterimol/B2: 2.94457  Sterimol/B3: 3.31699
  Sterimol/B4: 3.89396  Sterimol/L: 13.1741 
 
 Surface and Volume Properties
  Accessible surface: 386.44  Positive charged surface: 213.021  Negative charged surface: 173.418  Volume: 160.625
  Hydrophobic surface: 103.811  Hydrophilic surface: 282.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02270743
NCID-ZINC01623403