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SPECS-ZINC01003343

 MMsINC code: MMs03935045
Type: Neutral
Formula: C22H18N4OS
SMILES:   s1c(ccc1C)-c1nc2c(cccc2)c(c1)C(=O)N\N=C(/C)\c1cccnc1
InChI:   InChI=1/C22H18N4OS/c1-14-9-10-21(28-14)20-12-18(17-7-3-4-8-19(17)24-20)22(27)26-25-15(2)16-6-5-11-23-13-16/h3-13H,1-2H3,(H,26,27)/b25-15+

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Potential Energy
Epot(MMFF94)=129.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.479 g/mol  logS: -5.50583  SlogP: 4.82072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00423324  Sterimol/B1: 1.99554  Sterimol/B2: 2.28822  Sterimol/B3: 2.51737
  Sterimol/B4: 12.3803  Sterimol/L: 18.1797 
 
 Surface and Volume Properties
  Accessible surface: 661.779  Positive charged surface: 377.011  Negative charged surface: 279.175  Volume: 365.125
  Hydrophobic surface: 574.801  Hydrophilic surface: 86.978
 
 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.