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IBS-ZINC02093801

 MMsINC code: MMs01782973
Type: Neutral
Formula: C26H31NO6S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(Oc1c2c(OC(=O)C=C2CCC)cc(c1)C)=O)c1ccc(
cc1)C
InChI:   InChI=1/C26H31NO6S/c1-6-7-19-15-24(28)32-22-13-18(5)14-23(25(19)22)33-26(29)21(12-16(2)3)27-34(30,31)20-10-8-17(4)9-11-20/h8-11,13-16,21,27H,6-7,12H2,1-5H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.601 g/mol  logS: -8.61758  SlogP: 4.70454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123327  Sterimol/B1: 2.55319  Sterimol/B2: 3.83906  Sterimol/B3: 7.41517
  Sterimol/B4: 8.09759  Sterimol/L: 17.0213 
 
 Surface and Volume Properties
  Accessible surface: 711.243  Positive charged surface: 410.102  Negative charged surface: 301.141  Volume: 455
  Hydrophobic surface: 520.775  Hydrophilic surface: 190.468
 
 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.