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ASINEX-ZINC04286345

 MMsINC code: MMs00322951
Type: Neutral
Formula: C17H16BrNO3S
SMILES:   Brc1ccc(cc1)C(=O)Nc1sc2CC(CCc2c1C(O)=O)C
InChI:   InChI=1/C17H16BrNO3S/c1-9-2-7-12-13(8-9)23-16(14(12)17(21)22)19-15(20)10-3-5-11(18)6-4-10/h3-6,9H,2,7-8H2,1H3,(H,19,20)(H,21,22)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=71.0559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.289 g/mol  logS: -5.9837  SlogP: 4.58584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017479  Sterimol/B1: 2.90151  Sterimol/B2: 2.95319  Sterimol/B3: 3.01282
  Sterimol/B4: 6.74902  Sterimol/L: 18.8934 
 
 Surface and Volume Properties
  Accessible surface: 591.916  Positive charged surface: 295.019  Negative charged surface: 296.897  Volume: 318.125
  Hydrophobic surface: 452.65  Hydrophilic surface: 139.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00322952
ASINEX-ZINC04286345