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ASINEX-ZINC04188529

 MMsINC code: MMs00316367
Type: Neutral
Formula: C10H10BrNO4S
SMILES:   Brc1ccc(NC(=O)CS(=O)CC(O)=O)cc1
InChI:   InChI=1/C10H10BrNO4S/c11-7-1-3-8(4-2-7)12-9(13)5-17(16)6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=48.2673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.163 g/mol  logS: -2.93385  SlogP: 1.2209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165969  Sterimol/B1: 2.43336  Sterimol/B2: 2.91874  Sterimol/B3: 3.07583
  Sterimol/B4: 4.71732  Sterimol/L: 17.4038 
 
 Surface and Volume Properties
  Accessible surface: 489.636  Positive charged surface: 244.431  Negative charged surface: 245.204  Volume: 234.75
  Hydrophobic surface: 320.646  Hydrophilic surface: 168.99
 
 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


MMs00316368
ASINEX-ZINC04188529