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CHEMBRIDGE-ZINC01774521

 MMsINC code: MMs00696408
Type: Neutral
Formula: C11H5BrN2O3S
SMILES:   Brc1cc\2c(NC(=O)/C/2=C\2/SC(=O)NC/2=O)cc1
InChI:   InChI=1/C11H5BrN2O3S/c12-4-1-2-6-5(3-4)7(9(15)13-6)8-10(16)14-11(17)18-8/h1-3H,(H,13,15)(H,14,16,17)/b8-7-

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Potential Energy
Epot(MMFF94)=37.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.142 g/mol  logS: -4.54157  SlogP: 2.0953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00153717  Sterimol/B1: 2.16101  Sterimol/B2: 2.38078  Sterimol/B3: 4.90589
  Sterimol/B4: 5.97018  Sterimol/L: 13.1364 
 
 Surface and Volume Properties
  Accessible surface: 430.993  Positive charged surface: 164.231  Negative charged surface: 266.762  Volume: 225.25
  Hydrophobic surface: 200.87  Hydrophilic surface: 230.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.