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IBS-ZINC02090646

 MMsINC code: MMs01782148
Type: Neutral
Formula: C26H23NO6S
SMILES:   S(=O)(=O)(NCCCC(Oc1cc2OC(=CC(=O)c2cc1)c1ccccc1)=O)c1ccc(cc1)
C
InChI:   InChI=1/C26H23NO6S/c1-18-9-12-21(13-10-18)34(30,31)27-15-5-8-26(29)32-20-11-14-22-23(28)17-24(33-25(22)16-20)19-6-3-2-4-7-19/h2-4,6-7,9-14,16-17,27H,5,8,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.537 g/mol  logS: -7.08458  SlogP: 4.27532  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0300671  Sterimol/B1: 2.4881  Sterimol/B2: 4.24377  Sterimol/B3: 6.23659
  Sterimol/B4: 6.55263  Sterimol/L: 24.8968 
 
 Surface and Volume Properties
  Accessible surface: 793.907  Positive charged surface: 432.018  Negative charged surface: 361.889  Volume: 432.375
  Hydrophobic surface: 635.166  Hydrophilic surface: 158.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.