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ENAMINE-ZINC03293980

 MMsINC code: MMs01354857
Type: Neutral
Formula: C23H17FN6O2S2
SMILES:   s1cc(nc1NC(=O)CSc1n2-c3c(cccc3)C(=O)N(c2nn1)CC=C)-c1ccc(F)cc
1
InChI:   InChI=1/C23H17FN6O2S2/c1-2-11-29-20(32)16-5-3-4-6-18(16)30-22(29)27-28-23(30)34-13-19(31)26-21-25-17(12-33-21)14-7-9-15(24)10-8-14/h2-10,12H,1,11,13H2,(H,25,26,31)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.559 g/mol  logS: -8.79882  SlogP: 4.4069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0074228  Sterimol/B1: 2.09795  Sterimol/B2: 2.45299  Sterimol/B3: 3.68635
  Sterimol/B4: 10.2644  Sterimol/L: 22.492 
 
 Surface and Volume Properties
  Accessible surface: 750.096  Positive charged surface: 374.092  Negative charged surface: 376.005  Volume: 420.375
  Hydrophobic surface: 524.702  Hydrophilic surface: 225.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.