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CHEMDIV-ZINC03045433

 MMsINC code: MMs00907625
Type: Neutral
Formula: C14H17NO5S
SMILES:   S(=O)(=O)(NCCCC)c1cc2c(oc(C(O)=O)c2C)cc1
InChI:   InChI=1/C14H17NO5S/c1-3-4-7-15-21(18,19)10-5-6-12-11(8-10)9(2)13(20-12)14(16)17/h5-6,8,15H,3-4,7H2,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=11.1229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.358 g/mol  logS: -3.99518  SlogP: 2.51782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938372  Sterimol/B1: 2.56121  Sterimol/B2: 2.56936  Sterimol/B3: 5.14836
  Sterimol/B4: 7.60439  Sterimol/L: 15.9485 
 
 Surface and Volume Properties
  Accessible surface: 545.513  Positive charged surface: 325.95  Negative charged surface: 213.873  Volume: 275.875
  Hydrophobic surface: 334.594  Hydrophilic surface: 210.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00907626
CHEMDIV-ZINC03045433