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CHEMBLOCK-ZINC04008715

 MMsINC code: MMs00541489
Type: Neutral
Formula: C13H15BrN2O3S
SMILES:   Brc1sc(cc1)C1NC(=O)NC(C)=C1C(OCCC)=O
InChI:   InChI=1/C13H15BrN2O3S/c1-3-6-19-12(17)10-7(2)15-13(18)16-11(10)8-4-5-9(14)20-8/h4-5,11H,3,6H2,1-2H3,(H2,15,16,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=17.1903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.244 g/mol  logS: -4.25486  SlogP: 3.1872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118455  Sterimol/B1: 3.27546  Sterimol/B2: 3.77947  Sterimol/B3: 5.02894
  Sterimol/B4: 7.90275  Sterimol/L: 13.8091 
 
 Surface and Volume Properties
  Accessible surface: 525.028  Positive charged surface: 269.591  Negative charged surface: 255.437  Volume: 280.375
  Hydrophobic surface: 384.924  Hydrophilic surface: 140.104
 
 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.