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PUBCHEM-ZINC06524459

 MMsINC code: MMs03782527
Type: Neutral
Formula: C10H9BrN2O4S
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)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=44.3077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.162 g/mol  logS: -2.61679  SlogP: 0.8736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966546  Sterimol/B1: 2.63156  Sterimol/B2: 4.03502  Sterimol/B3: 4.42422
  Sterimol/B4: 5.65863  Sterimol/L: 13.9335 
 
 Surface and Volume Properties
  Accessible surface: 484.234  Positive charged surface: 217.131  Negative charged surface: 267.103  Volume: 239.75
  Hydrophobic surface: 268.3  Hydrophilic surface: 215.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03782528
PUBCHEM-ZINC06524459