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MAYBRIDGE-ZINC00083583

 MMsINC code: MMs02129291
Type: Neutral
Formula: C17H16N2O3S
SMILES:   s1cccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C17H16N2O3S/c1-22-17(21)14(19-16(20)15-7-4-8-23-15)9-11-10-18-13-6-3-2-5-12(11)13/h2-8,10,14,18H,9H2,1H3,(H,19,20)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=57.3267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.392 g/mol  logS: -3.86512  SlogP: 2.74347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147017  Sterimol/B1: 3.17895  Sterimol/B2: 4.12749  Sterimol/B3: 5.55225
  Sterimol/B4: 6.69457  Sterimol/L: 14.2136 
 
 Surface and Volume Properties
  Accessible surface: 548.882  Positive charged surface: 320.301  Negative charged surface: 226.037  Volume: 302.5
  Hydrophobic surface: 440.776  Hydrophilic surface: 108.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.