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ENAMINE-ZINC03323443

 MMsINC code: MMs01371562
Type: Neutral
Formula: C20H17N5O3S5
SMILES:   s1c(SCc2ccccc2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C20H17N5O3S5/c26-17(13-31-20-24-23-19(32-20)30-12-14-4-2-1-3-5-14)22-15-6-8-16(9-7-15)33(27,28)25-18-21-10-11-29-18/h1-11H,12-13H2,(H,21,25)(H,22,26)

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Potential Energy
Epot(MMFF94)=70.3366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.718 g/mol  logS: -8.86517  SlogP: 5.0849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189361  Sterimol/B1: 3.57719  Sterimol/B2: 3.6197  Sterimol/B3: 4.82729
  Sterimol/B4: 5.75891  Sterimol/L: 25.6553 
 
 Surface and Volume Properties
  Accessible surface: 803.598  Positive charged surface: 382.108  Negative charged surface: 421.49  Volume: 435.25
  Hydrophobic surface: 522.674  Hydrophilic surface: 280.924
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.