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CHEMSTAR-ZINC04046809

 MMsINC code: MMs01089965
Type: Neutral
Formula: C22H24N2OS2
SMILES:   S\1SC2=C(c3c(N(C)C2(C)C)cc(OCC)cc3)/C/1=N\c1ccc(cc1)C
InChI:   InChI=1/C22H24N2OS2/c1-6-25-16-11-12-17-18(13-16)24(5)22(3,4)20-19(17)21(27-26-20)23-15-9-7-14(2)8-10-15/h7-13H,6H2,1-5H3/b23-21-

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Potential Energy
Epot(MMFF94)=164.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.579 g/mol  logS: -8.07204  SlogP: 6.45842  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0760298  Sterimol/B1: 2.51575  Sterimol/B2: 3.59473  Sterimol/B3: 4.18093
  Sterimol/B4: 11.4034  Sterimol/L: 16.4803 
 
 Surface and Volume Properties
  Accessible surface: 649.77  Positive charged surface: 400.882  Negative charged surface: 248.888  Volume: 380.5
  Hydrophobic surface: 581.025  Hydrophilic surface: 68.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.