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OTAVA-ZINC05234549

 MMsINC code: MMs02589651
Type: Neutral
Formula: C17H12BrNO4S
SMILES:   Brc1c2c(cccc2)c(S(=O)(=O)Nc2ccc(cc2)C(O)=O)cc1
InChI:   InChI=1/C17H12BrNO4S/c18-15-9-10-16(14-4-2-1-3-13(14)15)24(22,23)19-12-7-5-11(6-8-12)17(20)21/h1-10,19H,(H,20,21)

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Potential Energy
Epot(MMFF94)=67.7738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.256 g/mol  logS: -5.98439  SlogP: 4.1013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267088  Sterimol/B1: 2.70822  Sterimol/B2: 3.2834  Sterimol/B3: 6.04329
  Sterimol/B4: 7.55341  Sterimol/L: 13.8056 
 
 Surface and Volume Properties
  Accessible surface: 543.144  Positive charged surface: 227.899  Negative charged surface: 308.903  Volume: 310.875
  Hydrophobic surface: 373.401  Hydrophilic surface: 169.743
 
 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


MMs02589652
OTAVA-ZINC05234549