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CHEMDIV-ZINC06797409

 MMsINC code: MMs01025920
Type: Neutral
Formula: C22H26N2O2S2
SMILES:   S(C)c1ccc(cc1)CCNC1=NS(=O)(=O)C(=C1C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H26N2O2S2/c1-15(2)18-7-9-19(10-8-18)21-16(3)22(24-28(21,25)26)23-14-13-17-5-11-20(27-4)12-6-17/h5-12,15H,13-14H2,1-4H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.594 g/mol  logS: -6.94116  SlogP: 4.83707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348438  Sterimol/B1: 2.0828  Sterimol/B2: 3.23657  Sterimol/B3: 4.42896
  Sterimol/B4: 6.49255  Sterimol/L: 23.2597 
 
 Surface and Volume Properties
  Accessible surface: 717.378  Positive charged surface: 395.492  Negative charged surface: 321.886  Volume: 398.875
  Hydrophobic surface: 528.157  Hydrophilic surface: 189.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.