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ENAMINE-ZINC03358575

 MMsINC code: MMs01394417
Type: Ionized
Formula: C19H16BrN2O6S-
SMILES:   Brc1cc2c(oc(C(OC(C(=O)Nc3ccc(S(=O)([O-])=[NH])cc3)C)=O)c2C)c
c1
InChI:   InChI=1/C19H17BrN2O6S/c1-10-15-9-12(20)3-8-16(15)28-17(10)19(24)27-11(2)18(23)22-13-4-6-14(7-5-13)29(21,25)26/h3-9,11H,1-2H3,(H3,21,22,23,25,26)/p-1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.315 g/mol  logS: -7.19036  SlogP: 3.65932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281193  Sterimol/B1: 2.26358  Sterimol/B2: 2.40651  Sterimol/B3: 5.02076
  Sterimol/B4: 7.62093  Sterimol/L: 21.8107 
 
 Surface and Volume Properties
  Accessible surface: 696.131  Positive charged surface: 297.164  Negative charged surface: 393.575  Volume: 376.875
  Hydrophobic surface: 495.296  Hydrophilic surface: 200.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs01394416
ENAMINE-ZINC03358575