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ENAMINE-ZINC00351835

 MMsINC code: MMs01228748
Type: Tautomer
Formula: C17H13NO3S2
SMILES:   s1cccc1-c1csc(NC(=O)c2cc(ccc2)C)c1C(O)=O
InChI:   InChI=1/C17H13NO3S2/c1-10-4-2-5-11(8-10)15(19)18-16-14(17(20)21)12(9-23-16)13-6-3-7-22-13/h2-9H,1H3,(H,18,19)(H,20,21)

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Potential Energy
Epot(MMFF94)=74.5939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -5.81213  SlogP: 4.73552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145099  Sterimol/B1: 3.05736  Sterimol/B2: 3.22578  Sterimol/B3: 3.38884
  Sterimol/B4: 5.64011  Sterimol/L: 17.9664 
 
 Surface and Volume Properties
  Accessible surface: 563.668  Positive charged surface: 254.754  Negative charged surface: 308.914  Volume: 302.375
  Hydrophobic surface: 455.343  Hydrophilic surface: 108.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01228747
ENAMINE-ZINC00351835