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CHEMDIV-ZINC05108982

 MMsINC code: MMs00989891
Type: Neutral
Formula: C22H24N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)NC(Cc2ccccc2)CC)cc1
InChI:   InChI=1/C22H24N4O2S/c1-3-16(12-15-8-6-5-7-9-15)23-21(27)14-25-22(28)18-13-19-17(10-11-29-19)26(18)20(4-2)24-25/h5-11,13,16H,3-4,12,14H2,1-2H3,(H,23,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=102.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -4.86729  SlogP: 3.86767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787451  Sterimol/B1: 2.74318  Sterimol/B2: 2.77687  Sterimol/B3: 4.66115
  Sterimol/B4: 8.45529  Sterimol/L: 17.1359 
 
 Surface and Volume Properties
  Accessible surface: 676.503  Positive charged surface: 389.491  Negative charged surface: 287.011  Volume: 391.5
  Hydrophobic surface: 560.258  Hydrophilic surface: 116.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.