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CHEMDIV-ZINC06737720

 MMsINC code: MMs01005969
Type: Neutral
Formula: C20H21N5OS
SMILES:   s1cccc1CCNC(=O)CCC=1C(=Nc2n(nc3ncccc23)C=1C)C
InChI:   InChI=1/C20H21N5OS/c1-13-16(7-8-18(26)21-11-9-15-5-4-12-27-15)14(2)25-20(23-13)17-6-3-10-22-19(17)24-25/h3-6,10,12H,7-9,11H2,1-2H3,(H,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.488 g/mol  logS: -4.6244  SlogP: 3.96887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032662  Sterimol/B1: 2.29582  Sterimol/B2: 2.91676  Sterimol/B3: 3.97609
  Sterimol/B4: 7.24724  Sterimol/L: 22.089 
 
 Surface and Volume Properties
  Accessible surface: 664.832  Positive charged surface: 386.523  Negative charged surface: 272.222  Volume: 360.5
  Hydrophobic surface: 553.126  Hydrophilic surface: 111.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.