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ENAMINE-ZINC03290411

MMsINC code: MMs01352955

Type: Neutral
Formula: C16H14N2O4S
SMILES:   S1(=O)(=O)N=C(NC(Cc2ccccc2)C(O)=O)c2c1cccc2
InChI:   InChI=1/C16H14N2O4S/c19-16(20)13(10-11-6-2-1-3-7-11)17-15-12-8-4-5-9-14(12)23(21,22)18-15/h1-9,13H,10H2,(H,17,18)(H,19,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=60.3278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.364 g/mol  logS: -3.85244  SlogP: 1.42097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196457  Sterimol/B1: 2.46588  Sterimol/B2: 4.2807  Sterimol/B3: 4.43288
  Sterimol/B4: 9.01915  Sterimol/L: 12.9672 
 
 Surface and Volume Properties
  Accessible surface: 538.717  Positive charged surface: 256.038  Negative charged surface: 282.679  Volume: 285.75
  Hydrophobic surface: 357.429  Hydrophilic surface: 181.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01352956
ENAMINE-ZINC03290411