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IBS-ZINC05245341

 MMsINC code: MMs01933784
Type: Neutral
Formula: C20H26N2O3S2
SMILES:   S\1C2C(N(CCc3ccccc3)/C/1=N/C(=O)C1CCCCC1)CS(=O)(=O)C2
InChI:   InChI=1/C20H26N2O3S2/c23-19(16-9-5-2-6-10-16)21-20-22(12-11-15-7-3-1-4-8-15)17-13-27(24,25)14-18(17)26-20/h1,3-4,7-8,16-18H,2,5-6,9-14H2/b21-20-/t17-,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.571 g/mol  logS: -5.27978  SlogP: 2.90637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666467  Sterimol/B1: 2.46128  Sterimol/B2: 2.91202  Sterimol/B3: 4.33798
  Sterimol/B4: 11.9043  Sterimol/L: 15.1044 
 
 Surface and Volume Properties
  Accessible surface: 659.367  Positive charged surface: 396.852  Negative charged surface: 262.515  Volume: 373
  Hydrophobic surface: 520.381  Hydrophilic surface: 138.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.