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NCID-ZINC01663703

 MMsINC code: MMs02300043
Type: Neutral
Formula: C24H21N5OS
SMILES:   S=C(Nc1ccccc1)c1c(N)c([nH]c1Nc1ncc(cc1)C)C(=O)c1ccccc1
InChI:   InChI=1/C24H21N5OS/c1-15-12-13-18(26-14-15)28-23-19(24(31)27-17-10-6-3-7-11-17)20(25)21(29-23)22(30)16-8-4-2-5-9-16/h2-14,29H,25H2,1H3,(H,26,28)(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.532 g/mol  logS: -6.12483  SlogP: 5.06252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125951  Sterimol/B1: 2.54832  Sterimol/B2: 4.00012  Sterimol/B3: 4.99796
  Sterimol/B4: 12.5208  Sterimol/L: 16.5409 
 
 Surface and Volume Properties
  Accessible surface: 721.662  Positive charged surface: 397.96  Negative charged surface: 323.703  Volume: 405.5
  Hydrophobic surface: 543.471  Hydrophilic surface: 178.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.