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IBS-ZINC02092023

 MMsINC code: MMs01782497
Type: Neutral
Formula: C25H29NO6S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(Oc1ccc2c(OC(=O)C=C2CC)c1C)=O)c1ccc(cc1
)C
InChI:   InChI=1/C25H29NO6S/c1-6-16(4)23(26-33(29,30)19-10-8-15(3)9-11-19)25(28)31-21-13-12-20-18(7-2)14-22(27)32-24(20)17(21)5/h8-14,16,23,26H,6-7H2,1-5H3/t16-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.574 g/mol  logS: -7.47546  SlogP: 4.31444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703219  Sterimol/B1: 2.4757  Sterimol/B2: 3.51654  Sterimol/B3: 4.84076
  Sterimol/B4: 7.28668  Sterimol/L: 19.8727 
 
 Surface and Volume Properties
  Accessible surface: 720.512  Positive charged surface: 403.965  Negative charged surface: 316.547  Volume: 438.375
  Hydrophobic surface: 520.317  Hydrophilic surface: 200.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.