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CHEMDIV-ZINC06792845

 MMsINC code: MMs01024283
Type: Neutral
Formula: C20H27N5O3S
SMILES:   s1c(nnc1NC(=O)Nc1ccc(cc1)CC(OCC)=O)N(C)C1CCCCC1
InChI:   InChI=1/C20H27N5O3S/c1-3-28-17(26)13-14-9-11-15(12-10-14)21-18(27)22-19-23-24-20(29-19)25(2)16-7-5-4-6-8-16/h9-12,16H,3-8,13H2,1-2H3,(H2,21,22,23,27)

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Potential Energy
Epot(MMFF94)=57.6259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.534 g/mol  logS: -5.96096  SlogP: 4.05657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0257957  Sterimol/B1: 2.58678  Sterimol/B2: 2.9062  Sterimol/B3: 4.49908
  Sterimol/B4: 6.7424  Sterimol/L: 23.6245 
 
 Surface and Volume Properties
  Accessible surface: 742.796  Positive charged surface: 518.131  Negative charged surface: 224.664  Volume: 395
  Hydrophobic surface: 568.858  Hydrophilic surface: 173.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.