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CHEMBRIDGE-ZINC01251931

 MMsINC code: MMs00693616
Type: Tautomer
Formula: C15H11BrN2O3S
SMILES:   Brc1ccc(cc1)C\1N(C(=O)C(=O)/C/1=C(\O)/C)c1sccn1
InChI:   InChI=1/C15H11BrN2O3S/c1-8(19)11-12(9-2-4-10(16)5-3-9)18(14(21)13(11)20)15-17-6-7-22-15/h2-7,12,19H,1H3/b11-8+/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.234 g/mol  logS: -4.48768  SlogP: 3.4901  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.17874  Sterimol/B1: 3.54571  Sterimol/B2: 3.69521  Sterimol/B3: 4.06732
  Sterimol/B4: 8.69523  Sterimol/L: 13.0476 
 
 Surface and Volume Properties
  Accessible surface: 518.865  Positive charged surface: 223.453  Negative charged surface: 295.412  Volume: 291.875
  Hydrophobic surface: 407.313  Hydrophilic surface: 111.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00693613
CHEMBRIDGE-ZINC01251931