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PUBCHEM-ZINC02928183

 MMsINC code: MMs02961069
Type: Neutral
Formula: C13H12BrNO4S2
SMILES:   Brc1sc(S(=O)(=O)NC(Cc2ccccc2)C(O)=O)cc1
InChI:   InChI=1/C13H12BrNO4S2/c14-11-6-7-12(20-11)21(18,19)15-10(13(16)17)8-9-4-2-1-3-5-9/h1-7,10,15H,8H2,(H,16,17)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=37.5333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.278 g/mol  logS: -4.41473  SlogP: 2.48477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320807  Sterimol/B1: 2.09993  Sterimol/B2: 3.80887  Sterimol/B3: 5.37967
  Sterimol/B4: 6.8681  Sterimol/L: 12.2007 
 
 Surface and Volume Properties
  Accessible surface: 496.627  Positive charged surface: 203.775  Negative charged surface: 292.852  Volume: 291.125
  Hydrophobic surface: 340.314  Hydrophilic surface: 156.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02961070
PUBCHEM-ZINC02928183