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CHEMDIV-ZINC02959642

 MMsINC code: MMs00898558
Type: Neutral
Formula: C21H20N4O2S
SMILES:   S(CC(=O)NCC1OCCC1)C=1n2c(nc3c2cccc3)-c2c(N=1)cccc2
InChI:   InChI=1/C21H20N4O2S/c26-19(22-12-14-6-5-11-27-14)13-28-21-24-16-8-2-1-7-15(16)20-23-17-9-3-4-10-18(17)25(20)21/h1-4,7-10,14H,5-6,11-13H2,(H,22,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.483 g/mol  logS: -6.96012  SlogP: 3.5809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155078  Sterimol/B1: 2.91432  Sterimol/B2: 2.98716  Sterimol/B3: 3.46687
  Sterimol/B4: 10.7515  Sterimol/L: 18.8737 
 
 Surface and Volume Properties
  Accessible surface: 665.726  Positive charged surface: 429.066  Negative charged surface: 236.661  Volume: 362.875
  Hydrophobic surface: 556.451  Hydrophilic surface: 109.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.