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ENAMINE-ZINC03620856

 MMsINC code: MMs01526112
Type: Neutral
Formula: C26H26N2O6S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(OCC(=O)NC(C)c2ccccc2)=O)c(OC)
cc1
InChI:   InChI=1/C26H26N2O6S/c1-18(19-8-4-3-5-9-19)27-25(29)17-34-26(30)22-16-21(12-13-24(22)33-2)35(31,32)28-15-14-20-10-6-7-11-23(20)28/h3-13,16,18H,14-15,17H2,1-2H3,(H,27,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.568 g/mol  logS: -6.00596  SlogP: 3.57627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541111  Sterimol/B1: 2.58091  Sterimol/B2: 4.78346  Sterimol/B3: 5.58553
  Sterimol/B4: 9.72428  Sterimol/L: 19.5926 
 
 Surface and Volume Properties
  Accessible surface: 783.969  Positive charged surface: 485.686  Negative charged surface: 298.283  Volume: 452.125
  Hydrophobic surface: 641.024  Hydrophilic surface: 142.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.