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IBS-ZINC00627630

 MMsINC code: MMs01755738
Type: Neutral
Formula: C25H29NO6S
SMILES:   S(=O)(=O)(NC(CCC)C(Oc1cc2OC(=O)C(CCC)=C(c2cc1)C)=O)c1ccc(cc1
)C
InChI:   InChI=1/C25H29NO6S/c1-5-7-21-17(4)20-14-11-18(15-23(20)32-24(21)27)31-25(28)22(8-6-2)26-33(29,30)19-12-9-16(3)10-13-19/h9-15,22,26H,5-8H2,1-4H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.574 g/mol  logS: -7.64539  SlogP: 4.54022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455912  Sterimol/B1: 3.46921  Sterimol/B2: 4.43916  Sterimol/B3: 6.37109
  Sterimol/B4: 7.94202  Sterimol/L: 18.8613 
 
 Surface and Volume Properties
  Accessible surface: 760.553  Positive charged surface: 453.906  Negative charged surface: 306.647  Volume: 442.25
  Hydrophobic surface: 570.776  Hydrophilic surface: 189.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.