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CHEMBRIDGE-ZINC00150298

 MMsINC code: MMs00592220
Type: Neutral
Formula: C18H17NO4S
SMILES:   s1c(NC(=O)c2oc3c(c2)cccc3)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C18H17NO4S/c1-3-12-10-13(18(21)22-4-2)17(24-12)19-16(20)15-9-11-7-5-6-8-14(11)23-15/h5-10H,3-4H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=54.1907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.403 g/mol  logS: -6.14223  SlogP: 4.48567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157849  Sterimol/B1: 2.05483  Sterimol/B2: 2.19387  Sterimol/B3: 3.453
  Sterimol/B4: 10.3405  Sterimol/L: 16.8388 
 
 Surface and Volume Properties
  Accessible surface: 619.831  Positive charged surface: 381.964  Negative charged surface: 231.942  Volume: 314.375
  Hydrophobic surface: 496.425  Hydrophilic surface: 123.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.