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ENAMINE-ZINC02644717

 MMsINC code: MMs01271276
Type: Neutral
Formula: C17H15N3O5S2
SMILES:   s1c2cc(ccc2nc1)C(OC(C(=O)Nc1ccc(S(=O)(=O)N)cc1)C)=O
InChI:   InChI=1/C17H15N3O5S2/c1-10(16(21)20-12-3-5-13(6-4-12)27(18,23)24)25-17(22)11-2-7-14-15(8-11)26-9-19-14/h2-10H,1H3,(H,20,21)(H2,18,23,24)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=62.6315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.455 g/mol  logS: -5.00197  SlogP: 2.1277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267788  Sterimol/B1: 2.13498  Sterimol/B2: 2.49904  Sterimol/B3: 4.20629
  Sterimol/B4: 7.46475  Sterimol/L: 20.9532 
 
 Surface and Volume Properties
  Accessible surface: 648.619  Positive charged surface: 337.903  Negative charged surface: 310.716  Volume: 335.375
  Hydrophobic surface: 369.783  Hydrophilic surface: 278.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01271277
ENAMINE-ZINC02644717