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AURORAFEINCHEMIE-ZINC05322031

 MMsINC code: MMs00473729
Type: Neutral
Formula: C22H29N3O3S
SMILES:   S1C2N(C(C(=O)NC(C(=O)NC3CCCCC3)C)C1(C)C)C(=O)c1c2cccc1
InChI:   InChI=1/C22H29N3O3S/c1-13(18(26)24-14-9-5-4-6-10-14)23-19(27)17-22(2,3)29-21-16-12-8-7-11-15(16)20(28)25(17)21/h7-8,11-14,17,21H,4-6,9-10H2,1-3H3,(H,23,27)(H,24,26)/t13-,17+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.558 g/mol  logS: -5.36678  SlogP: 3.0841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464437  Sterimol/B1: 2.24034  Sterimol/B2: 2.5348  Sterimol/B3: 4.57029
  Sterimol/B4: 7.79073  Sterimol/L: 20.3361 
 
 Surface and Volume Properties
  Accessible surface: 678.834  Positive charged surface: 437.008  Negative charged surface: 241.826  Volume: 399.25
  Hydrophobic surface: 519.968  Hydrophilic surface: 158.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.