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CHEMBRIDGE-ZINC01066416

 MMsINC code: MMs00657093
Type: Neutral
Formula: C19H19NO5S
SMILES:   s1c(ccc1C)C(=O)CC1(O)c2c(N(CC(OCC)=O)C1=O)cccc2
InChI:   InChI=1/C19H19NO5S/c1-3-25-17(22)11-20-14-7-5-4-6-13(14)19(24,18(20)23)10-15(21)16-9-8-12(2)26-16/h4-9,24H,3,10-11H2,1-2H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=83.2881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.429 g/mol  logS: -4.23745  SlogP: 2.73832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133547  Sterimol/B1: 2.27442  Sterimol/B2: 3.49338  Sterimol/B3: 4.52336
  Sterimol/B4: 10.6453  Sterimol/L: 16.2926 
 
 Surface and Volume Properties
  Accessible surface: 624.627  Positive charged surface: 364.975  Negative charged surface: 259.652  Volume: 339.5
  Hydrophobic surface: 491.753  Hydrophilic surface: 132.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.