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IFLAB-ZINC01774576

 MMsINC code: MMs01985628
Type: Neutral
Formula: C12H8BrNO4S
SMILES:   Brc1ccc(cc1)\C=C/1\SC(=O)N(CC(O)=O)C\1=O
InChI:   InChI=1/C12H8BrNO4S/c13-8-3-1-7(2-4-8)5-9-11(17)14(6-10(15)16)12(18)19-9/h1-5H,6H2,(H,15,16)/b9-5+

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Potential Energy
Epot(MMFF94)=32.8037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.169 g/mol  logS: -4.0709  SlogP: 2.57  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106584  Sterimol/B1: 2.30138  Sterimol/B2: 4.51196  Sterimol/B3: 4.72346
  Sterimol/B4: 5.26833  Sterimol/L: 13.2707 
 
 Surface and Volume Properties
  Accessible surface: 487.128  Positive charged surface: 192.561  Negative charged surface: 294.567  Volume: 247.625
  Hydrophobic surface: 281.135  Hydrophilic surface: 205.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01985629
IFLAB-ZINC01774576