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ASINEX-ZINC04906629

 MMsINC code: MMs00401698
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S(=O)(CC(=O)Nc1c(cccc1C)C)CC(=O)NCC1OCCc2c1cccc2
InChI:   InChI=1/C22H26N2O4S/c1-15-6-5-7-16(2)22(15)24-21(26)14-29(27)13-20(25)23-12-19-18-9-4-3-8-17(18)10-11-28-19/h3-9,19H,10-14H2,1-2H3,(H,23,25)(H,24,26)/t19-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -4.43554  SlogP: 2.51631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424301  Sterimol/B1: 2.39952  Sterimol/B2: 2.99718  Sterimol/B3: 5.42827
  Sterimol/B4: 6.27062  Sterimol/L: 22.1393 
 
 Surface and Volume Properties
  Accessible surface: 711.915  Positive charged surface: 473.096  Negative charged surface: 238.82  Volume: 392
  Hydrophobic surface: 606.06  Hydrophilic surface: 105.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.