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CHEMDIV-ZINC06749559

 MMsINC code: MMs01012272
Type: Neutral
Formula: C22H24N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)NC(CCc2ccccc2)C)cc1CC
InChI:   InChI=1/C22H24N4O2S/c1-3-17-11-18-20(29-17)12-19-22(28)26(23-14-25(18)19)13-21(27)24-15(2)9-10-16-7-5-4-6-8-16/h4-8,11-12,14-15H,3,9-10,13H2,1-2H3,(H,24,27)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=82.1665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -5.0696  SlogP: 3.64984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445432  Sterimol/B1: 2.40282  Sterimol/B2: 4.69594  Sterimol/B3: 5.07083
  Sterimol/B4: 5.73573  Sterimol/L: 22.8808 
 
 Surface and Volume Properties
  Accessible surface: 725.223  Positive charged surface: 439.484  Negative charged surface: 285.739  Volume: 392.75
  Hydrophobic surface: 562.651  Hydrophilic surface: 162.572
 
 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.