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ASINEX-ZINC00729254

 MMsINC code: MMs00156143
Type: Neutral
Formula: C18H16BrN3O5S
SMILES:   Brc1ccc(S(=O)(=O)NNC(=O)C=2C(=O)N(c3c(cccc3)C=2O)CC)cc1
InChI:   InChI=1/C18H16BrN3O5S/c1-2-22-14-6-4-3-5-13(14)16(23)15(18(22)25)17(24)20-21-28(26,27)12-9-7-11(19)8-10-12/h3-10,21,23H,2H2,1H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.312 g/mol  logS: -5.40992  SlogP: 2.0944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12674  Sterimol/B1: 2.24855  Sterimol/B2: 4.7615  Sterimol/B3: 5.17908
  Sterimol/B4: 7.73629  Sterimol/L: 15.1694 
 
 Surface and Volume Properties
  Accessible surface: 642.325  Positive charged surface: 284.963  Negative charged surface: 357.362  Volume: 358
  Hydrophobic surface: 445.686  Hydrophilic surface: 196.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.