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FDA-ZINC00538275

 MMsINC code: MMs01725170
Type: Neutral
Formula: C28H27NO4S
SMILES:   s1c2c(ccc(O)c2)c(C(=O)c2ccc(OCCN3CCCCC3)cc2)c1-c1ccc(O)cc1
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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.593 g/mol  logS: -7.33182  SlogP: 6.0752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088565  Sterimol/B1: 4.05186  Sterimol/B2: 4.80637  Sterimol/B3: 4.92952
  Sterimol/B4: 8.76766  Sterimol/L: 19.0963 
 
 Surface and Volume Properties
  Accessible surface: 779.115  Positive charged surface: 495.972  Negative charged surface: 279.326  Volume: 451.25
  Hydrophobic surface: 649.995  Hydrophilic surface: 129.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01725171
FDA-ZINC00538275