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CHEMDIV-ZINC06819214

 MMsINC code: MMs01042726
Type: Neutral
Formula: C22H31N3O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)N(CC(C)C)CC(C)C
InChI:   InChI=1/C22H31N3O3S/c1-16(2)13-24(14-17(3)4)22(26)21-12-19(15-23(21)5)29(27,28)25-11-10-18-8-6-7-9-20(18)25/h6-9,12,15-17H,10-11,13-14H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.574 g/mol  logS: -3.29796  SlogP: 3.88987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132742  Sterimol/B1: 2.37494  Sterimol/B2: 3.28803  Sterimol/B3: 6.06712
  Sterimol/B4: 8.07637  Sterimol/L: 16.5272 
 
 Surface and Volume Properties
  Accessible surface: 672.693  Positive charged surface: 437.212  Negative charged surface: 235.48  Volume: 406
  Hydrophobic surface: 512.95  Hydrophilic surface: 159.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.