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ASINEX-ZINC00877187

 MMsINC code: MMs00204234
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCC1OCCC1)c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H26N2O4S/c1-16-5-9-18(10-6-16)23(15-21(24)22-14-19-4-3-13-27-19)28(25,26)20-11-7-17(2)8-12-20/h5-12,19H,3-4,13-15H2,1-2H3,(H,22,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8314 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: 0.0811445  Sterimol/B1: 1.99717  Sterimol/B2: 3.2063  Sterimol/B3: 5.06917
  Sterimol/B4: 11.5818  Sterimol/L: 17.9008 
 
 Surface and Volume Properties
  Accessible surface: 698.279  Positive charged surface: 458.101  Negative charged surface: 240.178  Volume: 382.75
  Hydrophobic surface: 602.012  Hydrophilic surface: 96.267
 
 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.