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ASINEX-ZINC00834423

 MMsINC code: MMs00186294
Type: Neutral
Formula: C21H16BrNO4S
SMILES:   Brc1ccc(S(=O)(=O)Nc2c3c(c4oc(C)c(c4c2)C(=O)C)cccc3)cc1
InChI:   InChI=1/C21H16BrNO4S/c1-12(24)20-13(2)27-21-17-6-4-3-5-16(17)19(11-18(20)21)23-28(25,26)15-9-7-14(22)8-10-15/h3-11,23H,1-2H3

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Potential Energy
Epot(MMFF94)=84.2853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.332 g/mol  logS: -8.08598  SlogP: 5.66032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253866  Sterimol/B1: 4.66462  Sterimol/B2: 4.84207  Sterimol/B3: 6.10449
  Sterimol/B4: 6.87401  Sterimol/L: 13.9631 
 
 Surface and Volume Properties
  Accessible surface: 634.46  Positive charged surface: 264.303  Negative charged surface: 358.73  Volume: 367.25
  Hydrophobic surface: 525.013  Hydrophilic surface: 109.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.