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PUBCHEM-ZINC06524459

 MMsINC code: MMs03782528
Type: Ionized
Formula: C10H8BrN2O4S-
SMILES:   Brc1cc(cnc1)C(=O)NC(CC(=O)[O-])C(S)=O
InChI:   InChI=1/C10H9BrN2O4S/c11-6-1-5(3-12-4-6)9(16)13-7(10(17)18)2-8(14)15/h1,3-4,7H,2H2,(H,13,16)(H,14,15)(H,17,18)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=26.9052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.154 g/mol  logS: -2.87724  SlogP: -0.4611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727236  Sterimol/B1: 2.61692  Sterimol/B2: 3.85376  Sterimol/B3: 4.07744
  Sterimol/B4: 5.76694  Sterimol/L: 13.4818 
 
 Surface and Volume Properties
  Accessible surface: 477.964  Positive charged surface: 192.128  Negative charged surface: 285.837  Volume: 238.375
  Hydrophobic surface: 263.409  Hydrophilic surface: 214.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03782527
PUBCHEM-ZINC06524459