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OAKWOOD-ZINC02528649

 MMsINC code: MMs02544479
Type: Neutral
Formula: C12H10BrNO2S
SMILES:   Brc1ccc(cc1)-c1sc(C(OC)=O)c(N)c1
InChI:   InChI=1/C12H10BrNO2S/c1-16-12(15)11-9(14)6-10(17-11)7-2-4-8(13)5-3-7/h2-6H,14H2,1H3

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Potential Energy
Epot(MMFF94)=45.4546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.187 g/mol  logS: -4.77973  SlogP: 3.5464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0044467  Sterimol/B1: 2.37455  Sterimol/B2: 2.37554  Sterimol/B3: 2.65838
  Sterimol/B4: 6.29285  Sterimol/L: 15.9415 
 
 Surface and Volume Properties
  Accessible surface: 473.84  Positive charged surface: 229.594  Negative charged surface: 244.245  Volume: 243.25
  Hydrophobic surface: 386.489  Hydrophilic surface: 87.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.