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CHEMDIV-ZINC02422606

 MMsINC code: MMs00875380
Type: Neutral
Formula: C18H20N4O2S
SMILES:   S(=O)(=O)(N1CC(CCC1)C)c1cc(ccc1)-c1nc2n(c1)C=CC=N2
InChI:   InChI=1/C18H20N4O2S/c1-14-5-3-10-22(12-14)25(23,24)16-7-2-6-15(11-16)17-13-21-9-4-8-19-18(21)20-17/h2,4,6-9,11,13-14H,3,5,10,12H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.45 g/mol  logS: -4.32776  SlogP: 3.1573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984653  Sterimol/B1: 2.54975  Sterimol/B2: 4.8844  Sterimol/B3: 5.28994
  Sterimol/B4: 6.6559  Sterimol/L: 16.9508 
 
 Surface and Volume Properties
  Accessible surface: 585.627  Positive charged surface: 362.858  Negative charged surface: 222.769  Volume: 329.875
  Hydrophobic surface: 418.95  Hydrophilic surface: 166.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.