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NIH-ZINC00451877

 MMsINC code: MMs02521663
Type: Neutral
Formula: C12H13BrN2O3S
SMILES:   Brc1sc(cc1)C1NC(=O)NC(C)=C1C(OCC)=O
InChI:   InChI=1/C12H13BrN2O3S/c1-3-18-11(16)9-6(2)14-12(17)15-10(9)7-4-5-8(13)19-7/h4-5,10H,3H2,1-2H3,(H2,14,15,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=15.4559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.217 g/mol  logS: -4.05309  SlogP: 2.7971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173218  Sterimol/B1: 2.7722  Sterimol/B2: 2.95393  Sterimol/B3: 5.49662
  Sterimol/B4: 8.05786  Sterimol/L: 11.9007 
 
 Surface and Volume Properties
  Accessible surface: 497.584  Positive charged surface: 246.122  Negative charged surface: 251.462  Volume: 266.25
  Hydrophobic surface: 359.228  Hydrophilic surface: 138.356
 
 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.