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IBS-ZINC02093842

 MMsINC code: MMs01782983
Type: Neutral
Formula: C25H29NO6S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(Oc1cc2OC(=O)C=C(c2cc1)CCC)=O)c1ccc(cc1
)C
InChI:   InChI=1/C25H29NO6S/c1-5-7-18-14-23(27)32-22-15-19(10-13-21(18)22)31-25(28)24(17(4)6-2)26-33(29,30)20-11-8-16(3)9-12-20/h8-15,17,24,26H,5-7H2,1-4H3/t17-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.574 g/mol  logS: -7.83021  SlogP: 4.39612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673724  Sterimol/B1: 2.21853  Sterimol/B2: 4.32494  Sterimol/B3: 5.80672
  Sterimol/B4: 8.19546  Sterimol/L: 20.9909 
 
 Surface and Volume Properties
  Accessible surface: 747.224  Positive charged surface: 422.801  Negative charged surface: 324.423  Volume: 442
  Hydrophobic surface: 524.758  Hydrophilic surface: 222.466
 
 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.