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ENAMINE-ZINC03313890

 MMsINC code: MMs01365666
Type: Neutral
Formula: C14H14N2O5S2
SMILES:   s1cc(cc1)CC(OCC(=O)Nc1ccc(S(=O)(=O)N)cc1)=O
InChI:   InChI=1/C14H14N2O5S2/c15-23(19,20)12-3-1-11(2-4-12)16-13(17)8-21-14(18)7-10-5-6-22-9-10/h1-6,9H,7-8H2,(H,16,17)(H2,15,19,20)

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Potential Energy
Epot(MMFF94)=48.0253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.407 g/mol  logS: -3.70487  SlogP: 1.11987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0294172  Sterimol/B1: 3.074  Sterimol/B2: 3.19232  Sterimol/B3: 3.51689
  Sterimol/B4: 4.83116  Sterimol/L: 20.0639 
 
 Surface and Volume Properties
  Accessible surface: 591.278  Positive charged surface: 302.489  Negative charged surface: 288.789  Volume: 293.5
  Hydrophobic surface: 377.964  Hydrophilic surface: 213.314
 
 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


MMs01365667
ENAMINE-ZINC03313890