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NCID-ZINC05822855

 MMsINC code: MMs02502741
Type: Neutral
Formula: C25H24O4S
SMILES:   S(C1CCOC(=O)CCc2cc(Oc3ccc1cc3)c(OC)cc2)c1ccccc1
InChI:   InChI=1/C25H24O4S/c1-27-22-13-7-18-8-14-25(26)28-16-15-24(30-21-5-3-2-4-6-21)19-9-11-20(12-10-19)29-23(22)17-18/h2-7,9-13,17,24H,8,14-16H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.529 g/mol  logS: -6.683  SlogP: 6.29587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806583  Sterimol/B1: 2.55826  Sterimol/B2: 3.77502  Sterimol/B3: 3.89222
  Sterimol/B4: 9.2004  Sterimol/L: 15.9643 
 
 Surface and Volume Properties
  Accessible surface: 639.618  Positive charged surface: 415.085  Negative charged surface: 224.533  Volume: 397.875
  Hydrophobic surface: 583.141  Hydrophilic surface: 56.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.