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ENAMINE-ZINC03230745

 MMsINC code: MMs01318919
Type: Neutral
Formula: C28H33N3O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)CCCC)c1cc(C(=O)Nc2ccccc2N2CCOCC2)c(cc1)
C
InChI:   InChI=1/C28H33N3O4S/c1-3-4-7-22-11-13-23(14-12-22)30-36(33,34)24-15-10-21(2)25(20-24)28(32)29-26-8-5-6-9-27(26)31-16-18-35-19-17-31/h5-6,8-15,20,30H,3-4,7,16-19H2,1-2H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.655 g/mol  logS: -7.7291  SlogP: 5.22729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893479  Sterimol/B1: 2.6955  Sterimol/B2: 4.95999  Sterimol/B3: 6.80549
  Sterimol/B4: 7.16296  Sterimol/L: 21.5453 
 
 Surface and Volume Properties
  Accessible surface: 817.781  Positive charged surface: 549.384  Negative charged surface: 268.397  Volume: 485
  Hydrophobic surface: 676.814  Hydrophilic surface: 140.967
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.