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NCID-ZINC01760558

 MMsINC code: MMs02367046
Type: Ionized
Formula: C12H13NO6S-2
SMILES:   S(=O)(=O)(NCCCC)c1cc(cc(c1)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C12H15NO6S/c1-2-3-4-13-20(18,19)10-6-8(11(14)15)5-9(7-10)12(16)17/h5-7,13H,2-4H2,1H3,(H,14,15)(H,16,17)/p-2

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Potential Energy
Epot(MMFF94)=17.9361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.303 g/mol  logS: -2.72676  SlogP: -1.508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178945  Sterimol/B1: 3.2789  Sterimol/B2: 5.04269  Sterimol/B3: 5.22436
  Sterimol/B4: 6.0434  Sterimol/L: 13.6059 
 
 Surface and Volume Properties
  Accessible surface: 508.845  Positive charged surface: 237.885  Negative charged surface: 270.96  Volume: 250.875
  Hydrophobic surface: 219.726  Hydrophilic surface: 289.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02367045
NCID-ZINC01760558