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CHEMBLOCK-ZINC00040042

 MMsINC code: MMs00488039
Type: Neutral
Formula: C10H10BrNO3S
SMILES:   Brc1cc(C2SCC(N2)C(O)=O)c(O)cc1
InChI:   InChI=1/C10H10BrNO3S/c11-5-1-2-8(13)6(3-5)9-12-7(4-16-9)10(14)15/h1-3,7,9,12-13H,4H2,(H,14,15)/t7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=52.4286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.164 g/mol  logS: -2.87111  SlogP: 2.0384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629337  Sterimol/B1: 2.88891  Sterimol/B2: 3.49407  Sterimol/B3: 4.77881
  Sterimol/B4: 4.96508  Sterimol/L: 13.1297 
 
 Surface and Volume Properties
  Accessible surface: 448.913  Positive charged surface: 215.335  Negative charged surface: 233.578  Volume: 222.625
  Hydrophobic surface: 277.448  Hydrophilic surface: 171.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00488040
CHEMBLOCK-ZINC00040042