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ENAMINE-ZINC03886820

 MMsINC code: MMs01528138
Type: Neutral
Formula: C12H13BrN2O3S
SMILES:   BrCC=1NC(=O)NC(C=1C(OCC)=O)c1sccc1
InChI:   InChI=1/C12H13BrN2O3S/c1-2-18-11(16)9-7(6-13)14-12(17)15-10(9)8-4-3-5-19-8/h3-5,10H,2,6H2,1H3,(H2,14,15,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=7.2898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.217 g/mol  logS: -3.73761  SlogP: 2.4096  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.197912  Sterimol/B1: 3.69244  Sterimol/B2: 4.19777  Sterimol/B3: 4.49521
  Sterimol/B4: 6.63575  Sterimol/L: 12.6771 
 
 Surface and Volume Properties
  Accessible surface: 484.699  Positive charged surface: 242.212  Negative charged surface: 242.486  Volume: 264.5
  Hydrophobic surface: 262.788  Hydrophilic surface: 221.911
 
 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.