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PUBCHEM-ZINC02948947

 MMsINC code: MMs02964938
Type: Neutral
Formula: C20H21N5O2S
SMILES:   S=C1N=C(NCc2ccc(cc2)C(=O)NCCNC(=O)C)c2c(N1)cccc2
InChI:   InChI=1/C20H21N5O2S/c1-13(26)21-10-11-22-19(27)15-8-6-14(7-9-15)12-23-18-16-4-2-3-5-17(16)24-20(28)25-18/h2-9H,10-12H2,1H3,(H,21,26)(H,22,27)(H2,23,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.487 g/mol  logS: -5.36159  SlogP: 2.0657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364285  Sterimol/B1: 3.60515  Sterimol/B2: 4.02598  Sterimol/B3: 4.77604
  Sterimol/B4: 6.54232  Sterimol/L: 21.9796 
 
 Surface and Volume Properties
  Accessible surface: 710.709  Positive charged surface: 404.567  Negative charged surface: 306.142  Volume: 369.875
  Hydrophobic surface: 477.728  Hydrophilic surface: 232.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.