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PUBCHEM-ZINC05649460

 MMsINC code: MMs03335524
Type: Neutral
Formula: C17H11BrN2O3S
SMILES:   Brc1ccc(cc1)C(Oc1ccc(cc1)\C=C/1\SC(=NC\1=O)N)=O
InChI:   InChI=1/C17H11BrN2O3S/c18-12-5-3-11(4-6-12)16(22)23-13-7-1-10(2-8-13)9-14-15(21)20-17(19)24-14/h1-9H,(H2,19,20,21)/b14-9+

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Potential Energy
Epot(MMFF94)=86.6632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.256 g/mol  logS: -6.49587  SlogP: 3.5973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413318  Sterimol/B1: 3.2551  Sterimol/B2: 3.37664  Sterimol/B3: 4.23151
  Sterimol/B4: 4.83896  Sterimol/L: 20.7146 
 
 Surface and Volume Properties
  Accessible surface: 601.005  Positive charged surface: 268.976  Negative charged surface: 332.029  Volume: 316.375
  Hydrophobic surface: 395.16  Hydrophilic surface: 205.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.