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CHEMDIV-ZINC00217868

 MMsINC code: MMs00842367
Type: Ionized
Formula: C15H18NO5S-
SMILES:   S(=O)(=O)(NCCC(C)C)c1cc2c(oc(C(=O)[O-])c2C)cc1
InChI:   InChI=1/C15H19NO5S/c1-9(2)6-7-16-22(19,20)11-4-5-13-12(8-11)10(3)14(21-13)15(17)18/h4-5,8-9,16H,6-7H2,1-3H3,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.377 g/mol  logS: -4.77085  SlogP: 1.42912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164476  Sterimol/B1: 2.57175  Sterimol/B2: 3.00683  Sterimol/B3: 6.15935
  Sterimol/B4: 6.54786  Sterimol/L: 15.1731 
 
 Surface and Volume Properties
  Accessible surface: 557.626  Positive charged surface: 297.15  Negative charged surface: 256.138  Volume: 289.25
  Hydrophobic surface: 337.008  Hydrophilic surface: 220.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs00842366
CHEMDIV-ZINC00217868