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KEYORGANICS-ZINC01383040

 MMsINC code: MMs02094417
Type: Neutral
Formula: C21H21N3OS
SMILES:   S(Cc1nc(nc(N2CCOCC2)c1)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H21N3OS/c1-3-7-17(8-4-1)21-22-18(16-26-19-9-5-2-6-10-19)15-20(23-21)24-11-13-25-14-12-24/h1-10,15H,11-14,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.485 g/mol  logS: -6.44577  SlogP: 4.5389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538637  Sterimol/B1: 2.44462  Sterimol/B2: 3.69106  Sterimol/B3: 3.979
  Sterimol/B4: 11.623  Sterimol/L: 16.9377 
 
 Surface and Volume Properties
  Accessible surface: 649.017  Positive charged surface: 405.431  Negative charged surface: 238.05  Volume: 354.5
  Hydrophobic surface: 570.411  Hydrophilic surface: 78.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.