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IBS-ZINC02092577

 MMsINC code: MMs01782665
Type: Neutral
Formula: C25H29NO6S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(Oc1c2c(OC(=O)C(C)=C2C)cc(c1)C)=O)c1ccc
(cc1)C
InChI:   InChI=1/C25H29NO6S/c1-14(2)11-20(26-33(29,30)19-9-7-15(3)8-10-19)25(28)32-22-13-16(4)12-21-23(22)17(5)18(6)24(27)31-21/h7-10,12-14,20,26H,11H2,1-6H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.574 g/mol  logS: -7.60409  SlogP: 4.31444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207669  Sterimol/B1: 4.26006  Sterimol/B2: 5.21358  Sterimol/B3: 5.48339
  Sterimol/B4: 8.78204  Sterimol/L: 15.9496 
 
 Surface and Volume Properties
  Accessible surface: 673.619  Positive charged surface: 387.466  Negative charged surface: 286.153  Volume: 438.5
  Hydrophobic surface: 490.011  Hydrophilic surface: 183.608
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.