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CHEMDIV-ZINC04078693

 MMsINC code: MMs00925319
Type: Neutral
Formula: C22H28N2O3S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(cc1)C(=O)Nc1ccccc1CC
InChI:   InChI=1/C22H28N2O3S/c1-4-18-7-5-6-8-21(18)23-22(25)19-9-11-20(12-10-19)28(26,27)24-14-16(2)13-17(3)15-24/h5-12,16-17H,4,13-15H2,1-3H3,(H,23,25)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.543 g/mol  logS: -5.10181  SlogP: 4.16787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497498  Sterimol/B1: 2.30273  Sterimol/B2: 3.96849  Sterimol/B3: 3.9757
  Sterimol/B4: 7.4262  Sterimol/L: 19.3211 
 
 Surface and Volume Properties
  Accessible surface: 667.301  Positive charged surface: 411.045  Negative charged surface: 256.256  Volume: 389
  Hydrophobic surface: 533.243  Hydrophilic surface: 134.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.