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PUBCHEM-ZINC06869430

 MMsINC code: MMs03883491
Type: Neutral
Formula: C21H20N4OS
SMILES:   s1c(ccc1C(=O)Nc1nc(ccc1)C)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C21H20N4OS/c1-3-13-25-16-9-5-4-8-15(16)23-20(25)17-11-12-18(27-17)21(26)24-19-10-6-7-14(2)22-19/h4-12H,3,13H2,1-2H3,(H,22,24,26)

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Potential Energy
Epot(MMFF94)=64.5008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.484 g/mol  logS: -6.0252  SlogP: 5.39692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211807  Sterimol/B1: 2.17676  Sterimol/B2: 2.49164  Sterimol/B3: 3.87739
  Sterimol/B4: 8.19671  Sterimol/L: 19.7472 
 
 Surface and Volume Properties
  Accessible surface: 652.914  Positive charged surface: 383.439  Negative charged surface: 269.475  Volume: 359.875
  Hydrophobic surface: 554.485  Hydrophilic surface: 98.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.