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ENAMINE-ZINC03288408

 MMsINC code: MMs01351798
Type: Ionized
Formula: C14H13N2O5S2-
SMILES:   s1ccc(C)c1C(OCC(=O)Nc1ccc(S(=O)([O-])=[NH])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,(H3,15,16,17,19,20)/p-1

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Potential Energy
Epot(MMFF94)=46.7501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.399 g/mol  logS: -3.98118  SlogP: 1.82362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109729  Sterimol/B1: 2.59323  Sterimol/B2: 2.83611  Sterimol/B3: 3.37585
  Sterimol/B4: 6.2261  Sterimol/L: 18.9422 
 
 Surface and Volume Properties
  Accessible surface: 578.542  Positive charged surface: 259.238  Negative charged surface: 319.304  Volume: 292.5
  Hydrophobic surface: 392.377  Hydrophilic surface: 186.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs01351797
ENAMINE-ZINC03288408