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ASINEX-ZINC00875754

 MMsINC code: MMs00203586
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCC1OCCC1)c1cc(cc(c1)C)C)c1ccccc1
InChI:   InChI=1/C21H26N2O4S/c1-16-11-17(2)13-18(12-16)23(28(25,26)20-8-4-3-5-9-20)15-21(24)22-14-19-7-6-10-27-19/h3-5,8-9,11-13,19H,6-7,10,14-15H2,1-2H3,(H,22,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.93773  SlogP: 2.79394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134116  Sterimol/B1: 2.04925  Sterimol/B2: 3.93304  Sterimol/B3: 7.05536
  Sterimol/B4: 9.66694  Sterimol/L: 17.2435 
 
 Surface and Volume Properties
  Accessible surface: 692.439  Positive charged surface: 452.168  Negative charged surface: 240.271  Volume: 383.5
  Hydrophobic surface: 599.127  Hydrophilic surface: 93.312
 
 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.