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CHEMBRIDGE-ZINC04153195

 MMsINC code: MMs00763754
Type: Neutral
Formula: C18H17NO5S
SMILES:   s1cccc1C(=O)CC1(O)c2c(N(CC(OCC)=O)C1=O)cccc2
InChI:   InChI=1/C18H17NO5S/c1-2-24-16(21)11-19-13-7-4-3-6-12(13)18(23,17(19)22)10-14(20)15-8-5-9-25-15/h3-9,23H,2,10-11H2,1H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=81.3476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.402 g/mol  logS: -3.92406  SlogP: 2.4299  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127492  Sterimol/B1: 2.18906  Sterimol/B2: 3.55748  Sterimol/B3: 4.24339
  Sterimol/B4: 9.95426  Sterimol/L: 15.113 
 
 Surface and Volume Properties
  Accessible surface: 593.658  Positive charged surface: 332.58  Negative charged surface: 261.078  Volume: 321.625
  Hydrophobic surface: 460.784  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.