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PUBCHEM-ZINC06869321

 MMsINC code: MMs03883453
Type: Neutral
Formula: C23H22N4O2S
SMILES:   s1c(ccc1C(=O)NNC(=O)Cc1ccccc1)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C23H22N4O2S/c1-2-14-27-18-11-7-6-10-17(18)24-22(27)19-12-13-20(30-19)23(29)26-25-21(28)15-16-8-4-3-5-9-16/h3-13H,2,14-15H2,1H3,(H,25,28)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -6.94869  SlogP: 4.44487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399276  Sterimol/B1: 2.38055  Sterimol/B2: 2.53907  Sterimol/B3: 5.79978
  Sterimol/B4: 8.75113  Sterimol/L: 20.6032 
 
 Surface and Volume Properties
  Accessible surface: 720.112  Positive charged surface: 411.51  Negative charged surface: 308.602  Volume: 397.875
  Hydrophobic surface: 577.489  Hydrophilic surface: 142.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.