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PUBCHEM-ZINC05134381

 MMsINC code: MMs03209335
Type: Ionized
Formula: C7H9NO4S-2
SMILES:   S1CC(NC(CC1)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C7H11NO4S/c9-6(10)4-1-2-13-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-2/t4-,5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.218 g/mol  logS: -1.21255  SlogP: -3.0501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205905  Sterimol/B1: 2.79973  Sterimol/B2: 3.17967  Sterimol/B3: 4.31293
  Sterimol/B4: 5.34852  Sterimol/L: 9.59025 
 
 Surface and Volume Properties
  Accessible surface: 348.093  Positive charged surface: 171.045  Negative charged surface: 177.049  Volume: 166
  Hydrophobic surface: 134.224  Hydrophilic surface: 213.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03209334
PUBCHEM-ZINC05134381