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PUBCHEM-ZINC00642826

 MMsINC code: MMs02718929
Type: Neutral
Formula: C12H10BrN3O3S
SMILES:   Brc1cc(S(=O)(=O)N)ccc1NC(=O)c1cccnc1
InChI:   InChI=1/C12H10BrN3O3S/c13-10-6-9(20(14,18)19)3-4-11(10)16-12(17)8-2-1-5-15-7-8/h1-7H,(H,16,17)(H2,14,18,19)

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Potential Energy
Epot(MMFF94)=48.3703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.2 g/mol  logS: -3.41373  SlogP: 1.7438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251406  Sterimol/B1: 2.77537  Sterimol/B2: 3.06568  Sterimol/B3: 3.17379
  Sterimol/B4: 6.10607  Sterimol/L: 16.339 
 
 Surface and Volume Properties
  Accessible surface: 506.094  Positive charged surface: 240.939  Negative charged surface: 265.155  Volume: 261.625
  Hydrophobic surface: 326.242  Hydrophilic surface: 179.852
 
 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


MMs02718930
PUBCHEM-ZINC00642826