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PUBCHEM-ZINC00665751

 MMsINC code: MMs02723343
Type: Neutral
Formula: C22H27N3O4S
SMILES:   S(=O)(=O)(N(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1)C
InChI:   InChI=1/C22H27N3O4S/c1-25(30(2,28)29)18-14-12-16(13-15-18)21(26)24-20-11-7-6-10-19(20)22(27)23-17-8-4-3-5-9-17/h6-7,10-15,17H,3-5,8-9H2,1-2H3,(H,23,27)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.541 g/mol  logS: -4.8857  SlogP: 3.3972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476137  Sterimol/B1: 2.73077  Sterimol/B2: 5.10263  Sterimol/B3: 5.39278
  Sterimol/B4: 8.41904  Sterimol/L: 16.9847 
 
 Surface and Volume Properties
  Accessible surface: 699.823  Positive charged surface: 445.422  Negative charged surface: 254.402  Volume: 398
  Hydrophobic surface: 585.621  Hydrophilic surface: 114.202
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.