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ASINEX-ZINC00258451

 MMsINC code: MMs00101207
Type: Neutral
Formula: C9H10BrNO4S
SMILES:   Brc1ccc(S(=O)(=O)NCCC(O)=O)cc1
InChI:   InChI=1/C9H10BrNO4S/c10-7-1-3-8(4-2-7)16(14,15)11-6-5-9(12)13/h1-4,11H,5-6H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=-5.15447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.152 g/mol  logS: -2.19101  SlogP: 1.2021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115185  Sterimol/B1: 2.69726  Sterimol/B2: 3.93962  Sterimol/B3: 4.70866
  Sterimol/B4: 5.53922  Sterimol/L: 13.8533 
 
 Surface and Volume Properties
  Accessible surface: 456.523  Positive charged surface: 192.487  Negative charged surface: 264.036  Volume: 220.75
  Hydrophobic surface: 275.088  Hydrophilic surface: 181.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00101208
ASINEX-ZINC00258451