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PUBCHEM-ZINC01141517

 MMsINC code: MMs02778035
Type: Neutral
Formula: C22H29N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NC(CC)C)c1ccccc1CC)C
InChI:   InChI=1/C22H29N3O4S/c1-5-16(3)23-22(27)18-12-8-9-13-19(18)24-21(26)15-25(30(4,28)29)20-14-10-7-11-17(20)6-2/h7-14,16H,5-6,15H2,1-4H3,(H,23,27)(H,24,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.557 g/mol  logS: -4.97288  SlogP: 3.18197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137343  Sterimol/B1: 2.61778  Sterimol/B2: 3.41941  Sterimol/B3: 6.58496
  Sterimol/B4: 9.17539  Sterimol/L: 17.0678 
 
 Surface and Volume Properties
  Accessible surface: 705.961  Positive charged surface: 424.333  Negative charged surface: 281.628  Volume: 413.25
  Hydrophobic surface: 552.006  Hydrophilic surface: 153.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.