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CHEMBRIDGE-ZINC00457896

 MMsINC code: MMs00621736
Type: Neutral
Formula: C11H11BrN2O3S
SMILES:   Brc1sc(cc1)C1NC(=O)NC(C)=C1C(OC)=O
InChI:   InChI=1/C11H11BrN2O3S/c1-5-8(10(15)17-2)9(14-11(16)13-5)6-3-4-7(12)18-6/h3-4,9H,1-2H3,(H2,13,14,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=19.8175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.19 g/mol  logS: -3.72588  SlogP: 2.407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183118  Sterimol/B1: 3.92918  Sterimol/B2: 3.95301  Sterimol/B3: 4.3247
  Sterimol/B4: 6.19802  Sterimol/L: 11.3723 
 
 Surface and Volume Properties
  Accessible surface: 471.87  Positive charged surface: 243.65  Negative charged surface: 228.22  Volume: 244.625
  Hydrophobic surface: 355.227  Hydrophilic surface: 116.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.