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ENAMINE-ZINC03432106

 MMsINC code: MMs01438337
Type: Neutral
Formula: C21H21N3O3S3
SMILES:   s1cc(nc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)-c1ccccc1
InChI:   InChI=1/C21H21N3O3S3/c25-20(15-29-21-23-19(14-28-21)16-6-2-1-3-7-16)22-17-8-10-18(11-9-17)30(26,27)24-12-4-5-13-24/h1-3,6-11,14H,4-5,12-13,15H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.615 g/mol  logS: -6.7352  SlogP: 4.3254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247642  Sterimol/B1: 3.36087  Sterimol/B2: 4.03422  Sterimol/B3: 4.59801
  Sterimol/B4: 5.06496  Sterimol/L: 24.2594 
 
 Surface and Volume Properties
  Accessible surface: 729.17  Positive charged surface: 398.29  Negative charged surface: 330.879  Volume: 406.875
  Hydrophobic surface: 570.935  Hydrophilic surface: 158.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.