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CHEMDIV-ZINC06819139

MMsINC code: MMs01042647

Type: Neutral
Formula: C22H29N3O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)NC1CCCCCCC1
InChI:   InChI=1/C22H29N3O3S/c1-24-16-19(29(27,28)25-14-13-17-9-7-8-12-20(17)25)15-21(24)22(26)23-18-10-5-3-2-4-6-11-18/h7-9,12,15-16,18H,2-6,10-11,13-14H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=120.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.558 g/mol  logS: -4.44403  SlogP: 3.97837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718991  Sterimol/B1: 2.33494  Sterimol/B2: 2.83358  Sterimol/B3: 5.87991
  Sterimol/B4: 8.31138  Sterimol/L: 18.6592 
 
 Surface and Volume Properties
  Accessible surface: 675.534  Positive charged surface: 451.675  Negative charged surface: 223.859  Volume: 394.125
  Hydrophobic surface: 576.292  Hydrophilic surface: 99.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.