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ASINEX-ZINC00783943

 MMsINC code: MMs00162731
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C)c1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C21H26N2O4S/c1-16(17-6-4-3-5-7-17)22-21(24)18-12-14-23(15-13-18)28(25,26)20-10-8-19(27-2)9-11-20/h3-11,16,18H,12-15H2,1-2H3,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -3.92536  SlogP: 3.0688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145277  Sterimol/B1: 2.25113  Sterimol/B2: 4.92512  Sterimol/B3: 6.66639
  Sterimol/B4: 6.71905  Sterimol/L: 16.3223 
 
 Surface and Volume Properties
  Accessible surface: 669.385  Positive charged surface: 426.544  Negative charged surface: 242.84  Volume: 379.75
  Hydrophobic surface: 554.595  Hydrophilic surface: 114.79
 
 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.