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IBS-ZINC02206927

 MMsINC code: MMs01802783
Type: Neutral
Formula: C20H24N4O2S
SMILES:   s1c(C)c(C)c(C(OC)=O)c1Nc1nc2c(nc1N(CC)CC)cccc2
InChI:   InChI=1/C20H24N4O2S/c1-6-24(7-2)18-17(21-14-10-8-9-11-15(14)22-18)23-19-16(20(25)26-5)12(3)13(4)27-19/h8-11H,6-7H2,1-5H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.504 g/mol  logS: -4.32935  SlogP: 4.68454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104275  Sterimol/B1: 1.99738  Sterimol/B2: 2.4969  Sterimol/B3: 5.926
  Sterimol/B4: 10.7558  Sterimol/L: 14.4425 
 
 Surface and Volume Properties
  Accessible surface: 654.461  Positive charged surface: 421.457  Negative charged surface: 233.004  Volume: 370.875
  Hydrophobic surface: 547.485  Hydrophilic surface: 106.976
 
 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.