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CHEMDIV-ZINC06792319

 MMsINC code: MMs01024206
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1cc(OC)ccc1)c1cc2OCCN(c2cc1C)C
InChI:   InChI=1/C21H27N3O4S/c1-16-13-19-20(28-12-11-22(19)2)15-21(16)29(25,26)24-9-7-23(8-10-24)17-5-4-6-18(14-17)27-3/h4-6,13-15H,7-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=236.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -3.50651  SlogP: 2.34312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154281  Sterimol/B1: 2.39132  Sterimol/B2: 4.53344  Sterimol/B3: 5.99423
  Sterimol/B4: 6.30093  Sterimol/L: 17.0468 
 
 Surface and Volume Properties
  Accessible surface: 645.204  Positive charged surface: 471.792  Negative charged surface: 173.412  Volume: 383.125
  Hydrophobic surface: 550.686  Hydrophilic surface: 94.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.