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IBS-ZINC02208191

 MMsINC code: MMs01803207
Type: Neutral
Formula: C8H5BrN2O4S
SMILES:   Brc1cc\2c(NC(=O)/C/2=N/S(O)(=O)=O)cc1
InChI:   InChI=1/C8H5BrN2O4S/c9-4-1-2-6-5(3-4)7(8(12)10-6)11-16(13,14)15/h1-3H,(H,10,11,12)(H,13,14,15)

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Potential Energy
Epot(MMFF94)=16.6098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.108 g/mol  logS: -3.35835  SlogP: 0.4274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187909  Sterimol/B1: 3.0581  Sterimol/B2: 3.06105  Sterimol/B3: 4.41766
  Sterimol/B4: 4.99139  Sterimol/L: 12.4721 
 
 Surface and Volume Properties
  Accessible surface: 421.638  Positive charged surface: 153.517  Negative charged surface: 268.121  Volume: 197.625
  Hydrophobic surface: 213.003  Hydrophilic surface: 208.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01803208
IBS-ZINC02208191