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PUBCHEM-ZINC05134063

 MMsINC code: MMs03208981
Type: Ionized
Formula: C6H8NO3S-
SMILES:   SC1CCN(CC(=O)[O-])C1=O
InChI:   InChI=1/C6H9NO3S/c8-5(9)3-7-2-1-4(11)6(7)10/h4,11H,1-3H2,(H,8,9)/p-1/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.2 g/mol  logS: -1.25248  SlogP: -1.733  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.20703  Sterimol/B1: 2.30587  Sterimol/B2: 2.77432  Sterimol/B3: 3.79242
  Sterimol/B4: 5.0649  Sterimol/L: 9.67294 
 
 Surface and Volume Properties
  Accessible surface: 337.716  Positive charged surface: 178.848  Negative charged surface: 158.869  Volume: 146.5
  Hydrophobic surface: 159.694  Hydrophilic surface: 178.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03208980
PUBCHEM-ZINC05134063