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OAKWOOD-ZINC02528644

 MMsINC code: MMs02544472
Type: Ionized
Formula: C17H18NO4S-
SMILES:   s1c(-c2ccccc2)c(C)c(NC(OC(C)(C)C)=O)c1C(=O)[O-]
InChI:   InChI=1/C17H19NO4S/c1-10-12(18-16(21)22-17(2,3)4)14(15(19)20)23-13(10)11-8-6-5-7-9-11/h5-9H,1-4H3,(H,18,21)(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=34.0309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.4 g/mol  logS: -5.23759  SlogP: 3.43402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648362  Sterimol/B1: 2.30629  Sterimol/B2: 3.46595  Sterimol/B3: 3.82704
  Sterimol/B4: 7.88265  Sterimol/L: 16.8991 
 
 Surface and Volume Properties
  Accessible surface: 576.942  Positive charged surface: 325.796  Negative charged surface: 251.146  Volume: 308.25
  Hydrophobic surface: 429.872  Hydrophilic surface: 147.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02544471
OAKWOOD-ZINC02528644