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CHEMDIV-ZINC05109143

 MMsINC code: MMs00989968
Type: Neutral
Formula: C22H24N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3C)CCCC(=O)NCCCc2ccccc2)cc1
InChI:   InChI=1/C22H24N4O2S/c1-16-24-25(22(28)19-15-20-18(26(16)19)11-14-29-20)13-6-10-21(27)23-12-5-9-17-7-3-2-4-8-17/h2-4,7-8,11,14-15H,5-6,9-10,12-13H2,1H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=73.4979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -4.422  SlogP: 3.86927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267155  Sterimol/B1: 2.27249  Sterimol/B2: 3.6387  Sterimol/B3: 3.65529
  Sterimol/B4: 7.24744  Sterimol/L: 24.3075 
 
 Surface and Volume Properties
  Accessible surface: 726.793  Positive charged surface: 427.781  Negative charged surface: 299.011  Volume: 392.25
  Hydrophobic surface: 621.253  Hydrophilic surface: 105.54
 
 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.