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CHEMBLOCK-ZINC04547561

 MMsINC code: MMs00556188
Type: Neutral
Formula: C10H9Br2NO3S
SMILES:   Brc1cc(cc(Br)c1O)C1SCC(N1)C(O)=O
InChI:   InChI=1/C10H9Br2NO3S/c11-5-1-4(2-6(12)8(5)14)9-13-7(3-17-9)10(15)16/h1-2,7,9,13-14H,3H2,(H,15,16)/t7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=53.3832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.06 g/mol  logS: -3.9615  SlogP: 2.8009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808893  Sterimol/B1: 3.11196  Sterimol/B2: 3.44583  Sterimol/B3: 4.04724
  Sterimol/B4: 6.6142  Sterimol/L: 13.708 
 
 Surface and Volume Properties
  Accessible surface: 488.09  Positive charged surface: 190.617  Negative charged surface: 297.473  Volume: 251.375
  Hydrophobic surface: 306.609  Hydrophilic surface: 181.481
 
 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


MMs00556189
CHEMBLOCK-ZINC04547561