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PUBCHEM-ZINC02843125

 MMsINC code: MMs02935839
Type: Neutral
Formula: C19H13BrN2O5S2
SMILES:   Brc1ccc(S(=O)(=O)\C(=C\c2oc(cc2)-c2ccc(S(=O)(=O)N)cc2)\C#N)c
c1
InChI:   InChI=1/C19H13BrN2O5S2/c20-14-3-8-16(9-4-14)28(23,24)18(12-21)11-15-5-10-19(27-15)13-1-6-17(7-2-13)29(22,25)26/h1-11H,(H2,22,25,26)/b18-11+

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Potential Energy
Epot(MMFF94)=40.0283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.358 g/mol  logS: -7.70596  SlogP: 3.69488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598699  Sterimol/B1: 3.90288  Sterimol/B2: 5.01015  Sterimol/B3: 5.41286
  Sterimol/B4: 6.10107  Sterimol/L: 18.4079 
 
 Surface and Volume Properties
  Accessible surface: 673.981  Positive charged surface: 255.375  Negative charged surface: 418.606  Volume: 373.875
  Hydrophobic surface: 440.071  Hydrophilic surface: 233.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02935840
PUBCHEM-ZINC02843125