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ASINEX-ZINC00859479

 MMsINC code: MMs00196590
Type: Ionized
Formula: C18H18BrN2O5S-
SMILES:   Brc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C18H19BrN2O5S/c1-3-21(4-2)27(25,26)16-11-12(9-10-14(16)19)17(22)20-15-8-6-5-7-13(15)18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.321 g/mol  logS: -5.24309  SlogP: 2.0954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843487  Sterimol/B1: 2.16334  Sterimol/B2: 4.9197  Sterimol/B3: 5.88586
  Sterimol/B4: 6.23121  Sterimol/L: 16.2246 
 
 Surface and Volume Properties
  Accessible surface: 623.706  Positive charged surface: 291  Negative charged surface: 332.707  Volume: 364.5
  Hydrophobic surface: 425.756  Hydrophilic surface: 197.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00196589
ASINEX-ZINC00859479