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CHEMBRIDGE-ZINC01779329

 MMsINC code: MMs00697155
Type: Neutral
Formula: C14H12BrNO5S2
SMILES:   Brc1cc(cc(OC)c1O)\C=C\1/SC(=S)N(C(C(O)=O)C)C/1=O
InChI:   InChI=1/C14H12BrNO5S2/c1-6(13(19)20)16-12(18)10(23-14(16)22)5-7-3-8(15)11(17)9(4-7)21-2/h3-6,17H,1-2H3,(H,19,20)/b10-5+/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=101.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.288 g/mol  logS: -5.33982  SlogP: 2.8376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941542  Sterimol/B1: 3.374  Sterimol/B2: 4.7808  Sterimol/B3: 4.85321
  Sterimol/B4: 5.70927  Sterimol/L: 14.8394 
 
 Surface and Volume Properties
  Accessible surface: 569.052  Positive charged surface: 269.794  Negative charged surface: 299.257  Volume: 307.5
  Hydrophobic surface: 306.631  Hydrophilic surface: 262.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00697156
CHEMBRIDGE-ZINC01779329