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CHEMSTAR-ZINC00565374

 MMsINC code: MMs01075794
Type: Neutral
Formula: C16H14N2O4S
SMILES:   s1cccc1C(=O)CC1(O)c2c(N(CC(=O)N)C1=O)cccc2
InChI:   InChI=1/C16H14N2O4S/c17-14(20)9-18-11-5-2-1-4-10(11)16(22,15(18)21)8-12(19)13-6-3-7-23-13/h1-7,22H,8-9H2,(H2,17,20)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=79.2761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.364 g/mol  logS: -3.46724  SlogP: 1.3521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12344  Sterimol/B1: 2.50905  Sterimol/B2: 3.24376  Sterimol/B3: 4.60969
  Sterimol/B4: 8.91088  Sterimol/L: 14.1726 
 
 Surface and Volume Properties
  Accessible surface: 534.925  Positive charged surface: 278.998  Negative charged surface: 255.928  Volume: 286.75
  Hydrophobic surface: 355.961  Hydrophilic surface: 178.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.