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ENAMINE-ZINC03476341

 MMsINC code: MMs01463713
Type: Neutral
Formula: C18H15BrN2O6S
SMILES:   Brc1cc2c(oc(C(OCC(=O)Nc3ccc(S(=O)(=O)N)cc3)=O)c2C)cc1
InChI:   InChI=1/C18H15BrN2O6S/c1-10-14-8-11(19)2-7-15(14)27-17(10)18(23)26-9-16(22)21-12-3-5-13(6-4-12)28(20,24)25/h2-8H,9H2,1H3,(H,21,22)(H2,20,24,25)

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Potential Energy
Epot(MMFF94)=64.1684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.296 g/mol  logS: -6.83876  SlogP: 2.94662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128467  Sterimol/B1: 2.06766  Sterimol/B2: 2.66562  Sterimol/B3: 3.58186
  Sterimol/B4: 7.68892  Sterimol/L: 22.198 
 
 Surface and Volume Properties
  Accessible surface: 680.175  Positive charged surface: 325.806  Negative charged surface: 348.691  Volume: 356.5
  Hydrophobic surface: 454.807  Hydrophilic surface: 225.368
 
 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


MMs01463714
ENAMINE-ZINC03476341