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ENAMINE-ZINC03346154

 MMsINC code: MMs01386445
Type: Neutral
Formula: C23H29N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)Nc1cc(ccc1)C(=O)C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H29N3O4S/c1-17(2)19-7-9-22(10-8-19)31(29,30)26-13-11-25(12-14-26)16-23(28)24-21-6-4-5-20(15-21)18(3)27/h4-10,15,17H,11-14,16H2,1-3H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.568 g/mol  logS: -5.15823  SlogP: 2.9576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616092  Sterimol/B1: 3.58574  Sterimol/B2: 3.75594  Sterimol/B3: 4.99385
  Sterimol/B4: 7.27331  Sterimol/L: 20.9033 
 
 Surface and Volume Properties
  Accessible surface: 736.676  Positive charged surface: 476.288  Negative charged surface: 260.388  Volume: 422.125
  Hydrophobic surface: 560.018  Hydrophilic surface: 176.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01386446
ENAMINE-ZINC03346154