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ENAMINE-ZINC03251794

 MMsINC code: MMs01331092
Type: Neutral
Formula: C22H17N5OS2
SMILES:   s1cc(nc1-c1ccccc1)CSc1n2-c3c(cccc3)C(=O)N(c2nn1)CC=C
InChI:   InChI=1/C22H17N5OS2/c1-2-12-26-20(28)17-10-6-7-11-18(17)27-21(26)24-25-22(27)30-14-16-13-29-19(23-16)15-8-4-3-5-9-15/h2-11,13H,1,12,14H2

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Potential Energy
Epot(MMFF94)=95.9518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.544 g/mol  logS: -8.11697  SlogP: 5.0957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807991  Sterimol/B1: 2.10162  Sterimol/B2: 3.49759  Sterimol/B3: 6.51934
  Sterimol/B4: 9.98055  Sterimol/L: 18.94 
 
 Surface and Volume Properties
  Accessible surface: 697.308  Positive charged surface: 353.21  Negative charged surface: 344.097  Volume: 391.875
  Hydrophobic surface: 521.488  Hydrophilic surface: 175.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.