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ASINEX-ZINC00138446

 MMsINC code: MMs00081333
Type: Neutral
Formula: C10H10BrNO2S
SMILES:   Brc1cc(ccc1)C1SCC(N1)C(O)=O
InChI:   InChI=1/C10H10BrNO2S/c11-7-3-1-2-6(4-7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.165 g/mol  logS: -3.23306  SlogP: 2.3328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916468  Sterimol/B1: 2.82528  Sterimol/B2: 3.14263  Sterimol/B3: 4.3599
  Sterimol/B4: 6.13829  Sterimol/L: 12.7355 
 
 Surface and Volume Properties
  Accessible surface: 436.351  Positive charged surface: 188.306  Negative charged surface: 248.045  Volume: 218.875
  Hydrophobic surface: 286.544  Hydrophilic surface: 149.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00081334
ASINEX-ZINC00138446