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CHEMBLOCK-ZINC04547565

 MMsINC code: MMs00556191
Type: Ionized
Formula: C10H8Br2NO3S-
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)/p-1/t7-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=53.8033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.052 g/mol  logS: -4.22195  SlogP: 1.4662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117115  Sterimol/B1: 2.99121  Sterimol/B2: 4.21699  Sterimol/B3: 4.33633
  Sterimol/B4: 6.73469  Sterimol/L: 13.1129 
 
 Surface and Volume Properties
  Accessible surface: 474.402  Positive charged surface: 149.702  Negative charged surface: 324.7  Volume: 249.125
  Hydrophobic surface: 296.376  Hydrophilic surface: 178.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00556190
CHEMBLOCK-ZINC04547565