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ENAMINE-ZINC01770492

 MMsINC code: MMs01244067
Type: Neutral
Formula: C22H24N4O5S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc
1
InChI:   InChI=1/C22H24N4O5S3/c27-21(17-5-9-20(10-6-17)34(30,31)26-14-3-1-2-4-15-26)24-18-7-11-19(12-8-18)33(28,29)25-22-23-13-16-32-22/h5-13,16H,1-4,14-15H2,(H,23,25)(H,24,27)

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Potential Energy
Epot(MMFF94)=84.5036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.655 g/mol  logS: -5.35756  SlogP: 3.7609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287522  Sterimol/B1: 2.61782  Sterimol/B2: 3.33976  Sterimol/B3: 4.97532
  Sterimol/B4: 7.55019  Sterimol/L: 22.2254 
 
 Surface and Volume Properties
  Accessible surface: 744.304  Positive charged surface: 417.04  Negative charged surface: 327.264  Volume: 436.125
  Hydrophobic surface: 548.228  Hydrophilic surface: 196.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.