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ENAMINE-ZINC06846857

 MMsINC code: MMs01704003
Type: Neutral
Formula: C14H10BrN3O3S
SMILES:   Brc1cc\2c(NC(=O)/C/2=N/c2ccc(S(=O)(=O)N)cc2)cc1
InChI:   InChI=1/C14H10BrN3O3S/c15-8-1-6-12-11(7-8)13(14(19)18-12)17-9-2-4-10(5-3-9)22(16,20)21/h1-7H,(H2,16,20,21)(H,17,18,19)

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Potential Energy
Epot(MMFF94)=56.9168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.222 g/mol  logS: -5.27635  SlogP: 2.1694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711515  Sterimol/B1: 2.3349  Sterimol/B2: 4.50715  Sterimol/B3: 4.50946
  Sterimol/B4: 6.51036  Sterimol/L: 14.2643 
 
 Surface and Volume Properties
  Accessible surface: 519.975  Positive charged surface: 233.905  Negative charged surface: 286.07  Volume: 278.75
  Hydrophobic surface: 289.673  Hydrophilic surface: 230.302
 
 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


MMs01704004
ENAMINE-ZINC06846857