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ENAMINE-ZINC03313209

 MMsINC code: MMs01365237
Type: Neutral
Formula: C15H12BrNO4S
SMILES:   Brc1cc(cc(S(=O)(=O)N2CCc3c2cccc3)c1)C(O)=O
InChI:   InChI=1/C15H12BrNO4S/c16-12-7-11(15(18)19)8-13(9-12)22(20,21)17-6-5-10-3-1-2-4-14(10)17/h1-4,7-9H,5-6H2,(H,18,19)

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Potential Energy
Epot(MMFF94)=53.1262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.234 g/mol  logS: -4.36596  SlogP: 2.89867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121861  Sterimol/B1: 2.36556  Sterimol/B2: 5.02763  Sterimol/B3: 5.34875
  Sterimol/B4: 5.51617  Sterimol/L: 14.2816 
 
 Surface and Volume Properties
  Accessible surface: 536.213  Positive charged surface: 237.867  Negative charged surface: 298.346  Volume: 288.25
  Hydrophobic surface: 386.981  Hydrophilic surface: 149.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01365238
ENAMINE-ZINC03313209