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ENAMINE-ZINC03288408

 MMsINC code: MMs01351797
Type: Neutral
Formula: C14H14N2O5S2
SMILES:   s1ccc(C)c1C(OCC(=O)Nc1ccc(S(=O)(=O)N)cc1)=O
InChI:   InChI=1/C14H14N2O5S2/c1-9-6-7-22-13(9)14(18)21-8-12(17)16-10-2-4-11(5-3-10)23(15,19)20/h2-7H,8H2,1H3,(H,16,17)(H2,15,19,20)

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Potential Energy
Epot(MMFF94)=51.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.407 g/mol  logS: -3.95679  SlogP: 1.49942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168579  Sterimol/B1: 2.69097  Sterimol/B2: 2.92593  Sterimol/B3: 3.57326
  Sterimol/B4: 6.09777  Sterimol/L: 19.0112 
 
 Surface and Volume Properties
  Accessible surface: 580.931  Positive charged surface: 297.317  Negative charged surface: 283.614  Volume: 291.875
  Hydrophobic surface: 371.472  Hydrophilic surface: 209.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs01351798
ENAMINE-ZINC03288408