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ENAMINE-ZINC03455171

 MMsINC code: MMs01453539
Type: Neutral
Formula: C29H33N3O2S
SMILES:   S(CC(=O)c1cc(n(CCCOC)c1C)C)c1[nH]c(c(n1)-c1ccc(cc1)C)-c1ccc(
cc1)C
InChI:   InChI=1/C29H33N3O2S/c1-19-7-11-23(12-8-19)27-28(24-13-9-20(2)10-14-24)31-29(30-27)35-18-26(33)25-17-21(3)32(22(25)4)15-6-16-34-5/h7-14,17H,6,15-16,18H2,1-5H3,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.668 g/mol  logS: -8.75811  SlogP: 7.05678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210353  Sterimol/B1: 3.0163  Sterimol/B2: 3.53887  Sterimol/B3: 3.69402
  Sterimol/B4: 9.04372  Sterimol/L: 24.6634 
 
 Surface and Volume Properties
  Accessible surface: 866.126  Positive charged surface: 570.921  Negative charged surface: 295.205  Volume: 494.875
  Hydrophobic surface: 743.761  Hydrophilic surface: 122.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.