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CHEMDIV-ZINC05067128

 MMsINC code: MMs00986466
Type: Neutral
Formula: C21H21N3O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NCc1ccccc1)c1c2ncccc2ccc1
InChI:   InChI=1/C21H21N3O3S/c25-21(23-15-16-7-2-1-3-8-16)18-11-6-14-24(18)28(26,27)19-12-4-9-17-10-5-13-22-20(17)19/h1-5,7-10,12-13,18H,6,11,14-15H2,(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -4.37983  SlogP: 2.9707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676898  Sterimol/B1: 2.62938  Sterimol/B2: 3.96782  Sterimol/B3: 5.24677
  Sterimol/B4: 7.605  Sterimol/L: 17.34 
 
 Surface and Volume Properties
  Accessible surface: 630.22  Positive charged surface: 376.639  Negative charged surface: 248.699  Volume: 363.125
  Hydrophobic surface: 547.909  Hydrophilic surface: 82.311
 
 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.