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ENAMINE-ZINC00938432

 MMsINC code: MMs01236013
Type: Ionized
Formula: C18H11N2O4S-
SMILES:   S(C1CC(=O)N(C1=O)c1ccccc1C#N)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C18H12N2O4S/c19-10-11-5-1-3-7-13(11)20-16(21)9-15(17(20)22)25-14-8-4-2-6-12(14)18(23)24/h1-8,15H,9H2,(H,23,24)/p-1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=70.0112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.362 g/mol  logS: -5.29557  SlogP: 1.34598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953315  Sterimol/B1: 2.68794  Sterimol/B2: 2.99365  Sterimol/B3: 4.86431
  Sterimol/B4: 7.5578  Sterimol/L: 13.9541 
 
 Surface and Volume Properties
  Accessible surface: 534.432  Positive charged surface: 242.515  Negative charged surface: 291.918  Volume: 308.25
  Hydrophobic surface: 333.29  Hydrophilic surface: 201.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01236012
ENAMINE-ZINC00938432