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FDA-ZINC00538275

 MMsINC code: MMs01725171
Type: Ionized
Formula: C28H28NO4S+
SMILES:   s1c2c(ccc(O)c2)c(C(=O)c2ccc(OCC[NH+]3CCCCC3)cc2)c1-c1ccc(O)c
c1
InChI:   InChI=1/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.601 g/mol  logS: -7.30743  SlogP: 4.6581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718768  Sterimol/B1: 3.84566  Sterimol/B2: 4.47347  Sterimol/B3: 4.54206
  Sterimol/B4: 8.52527  Sterimol/L: 19.789 
 
 Surface and Volume Properties
  Accessible surface: 779.259  Positive charged surface: 508.617  Negative charged surface: 267.659  Volume: 458.375
  Hydrophobic surface: 637.085  Hydrophilic surface: 142.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs01725170
FDA-ZINC00538275