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IBS-ZINC02259111

 MMsINC code: MMs01817209
Type: Neutral
Formula: C13H9BrClNO4S
SMILES:   Brc1ccc(cc1NS(=O)(=O)c1ccc(Cl)cc1)C(O)=O
InChI:   InChI=1/C13H9BrClNO4S/c14-11-6-1-8(13(17)18)7-12(11)16-21(19,20)10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)

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Potential Energy
Epot(MMFF94)=47.2339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.641 g/mol  logS: -4.8408  SlogP: 3.6015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247532  Sterimol/B1: 4.28086  Sterimol/B2: 4.42891  Sterimol/B3: 5.15778
  Sterimol/B4: 5.4115  Sterimol/L: 12.2332 
 
 Surface and Volume Properties
  Accessible surface: 509.413  Positive charged surface: 172.641  Negative charged surface: 336.772  Volume: 276.75
  Hydrophobic surface: 344.762  Hydrophilic surface: 164.651
 
 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


MMs01817210
IBS-ZINC02259111