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ENAMINE-ZINC03523444

 MMsINC code: MMs01490273
Type: Neutral
Formula: C20H21N3O3S3
SMILES:   s1c2c(nc1SCC(=O)N1CCN(S(=O)(=O)c3ccc(cc3)C)CC1)cccc2
InChI:   InChI=1/C20H21N3O3S3/c1-15-6-8-16(9-7-15)29(25,26)23-12-10-22(11-13-23)19(24)14-27-20-21-17-4-2-3-5-18(17)28-20/h2-9H,10-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.604 g/mol  logS: -6.09037  SlogP: 3.22992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047861  Sterimol/B1: 2.44067  Sterimol/B2: 2.49703  Sterimol/B3: 5.85918
  Sterimol/B4: 8.20917  Sterimol/L: 21.1507 
 
 Surface and Volume Properties
  Accessible surface: 706.034  Positive charged surface: 383.819  Negative charged surface: 322.215  Volume: 389.75
  Hydrophobic surface: 547.004  Hydrophilic surface: 159.03
 
 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.