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ENAMINE-ZINC06167900

 MMsINC code: MMs01659162
Type: Neutral
Formula: C22H21N3O3S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)NCc1ncccc1
InChI:   InChI=1/C22H21N3O3S/c1-16-13-17-7-2-3-11-21(17)25(16)29(27,28)20-10-6-8-18(14-20)22(26)24-15-19-9-4-5-12-23-19/h2-12,14,16H,13,15H2,1H3,(H,24,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -4.44219  SlogP: 3.41787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823892  Sterimol/B1: 2.47996  Sterimol/B2: 4.45952  Sterimol/B3: 4.92207
  Sterimol/B4: 7.11641  Sterimol/L: 18.6724 
 
 Surface and Volume Properties
  Accessible surface: 658.906  Positive charged surface: 380.655  Negative charged surface: 278.252  Volume: 376.25
  Hydrophobic surface: 534.705  Hydrophilic surface: 124.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.