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NCID-ZINC06041235

 MMsINC code: MMs02519438
Type: Neutral
Formula: C16H9BrN2O5S
SMILES:   Brc1cc2c(N\C(=C\3/c4cc(S(O)(=O)=O)ccc4NC/3=O)\C2=O)cc1
InChI:   InChI=1/C16H9BrN2O5S/c17-7-1-3-12-10(5-7)15(20)14(18-12)13-9-6-8(25(22,23)24)2-4-11(9)19-16(13)21/h1-6,18H,(H,19,21)(H,22,23,24)/b14-13-

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Potential Energy
Epot(MMFF94)=95.8195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.227 g/mol  logS: -5.47534  SlogP: 2.1017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0107517  Sterimol/B1: 2.59528  Sterimol/B2: 2.98106  Sterimol/B3: 5.33632
  Sterimol/B4: 5.53325  Sterimol/L: 15.217 
 
 Surface and Volume Properties
  Accessible surface: 557.844  Positive charged surface: 230.927  Negative charged surface: 326.917  Volume: 300.75
  Hydrophobic surface: 321.339  Hydrophilic surface: 236.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02519439
NCID-ZINC06041235