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ASINEX-ZINC00783944

 MMsINC code: MMs00162732
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4027 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: 0.0505134  Sterimol/B1: 2.39734  Sterimol/B2: 2.66585  Sterimol/B3: 5.97221
  Sterimol/B4: 6.68221  Sterimol/L: 20.674 
 
 Surface and Volume Properties
  Accessible surface: 685.084  Positive charged surface: 433.834  Negative charged surface: 251.251  Volume: 377.625
  Hydrophobic surface: 573.662  Hydrophilic surface: 111.422
 
 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.