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PUBCHEM-ZINC00964881

 MMsINC code: MMs02745718
Type: Neutral
Formula: C21H23N5O2S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)Nc1ccccc1)C(=O)NCc1ccncc1
InChI:   InChI=1/C21H23N5O2S/c1-15(2)26(21(28)24-17-6-4-3-5-7-17)13-19-25-18(14-29-19)20(27)23-12-16-8-10-22-11-9-16/h3-11,14-15H,12-13H2,1-2H3,(H,23,27)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.514 g/mol  logS: -3.25478  SlogP: 4.4434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937194  Sterimol/B1: 2.44051  Sterimol/B2: 4.52918  Sterimol/B3: 5.26738
  Sterimol/B4: 9.47721  Sterimol/L: 15.478 
 
 Surface and Volume Properties
  Accessible surface: 660.558  Positive charged surface: 411.752  Negative charged surface: 248.805  Volume: 386.75
  Hydrophobic surface: 527.721  Hydrophilic surface: 132.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.