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CHEMBLOCK-ZINC04008716

 MMsINC code: MMs00541490
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-/m0/s1

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Potential Energy
Epot(MMFF94)=15.3615 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: 0.12847  Sterimol/B1: 3.21516  Sterimol/B2: 3.6997  Sterimol/B3: 5.04282
  Sterimol/B4: 8.00807  Sterimol/L: 13.8426 
 
 Surface and Volume Properties
  Accessible surface: 526.444  Positive charged surface: 271.593  Negative charged surface: 254.851  Volume: 283.5
  Hydrophobic surface: 386.25  Hydrophilic surface: 140.194
 
 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.