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ENAMINE-ZINC02622069

 MMsINC code: MMs01256034
Type: Neutral
Formula: C22H22N6OS3
SMILES:   s1ccc(C)c1\C=C\C=1CC(c2sc(NC(=O)CSc3nc([nH]n3)N)c(c2C=1)C#N)
(C)C
InChI:   InChI=1/C22H22N6OS3/c1-12-6-7-30-16(12)5-4-13-8-14-15(10-23)19(32-18(14)22(2,3)9-13)25-17(29)11-31-21-26-20(24)27-28-21/h4-8H,9,11H2,1-3H3,(H,25,29)(H3,24,26,27,28)/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.657 g/mol  logS: -7.59359  SlogP: 5.1989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01516  Sterimol/B1: 2.16823  Sterimol/B2: 3.88464  Sterimol/B3: 4.72016
  Sterimol/B4: 7.06295  Sterimol/L: 25.163 
 
 Surface and Volume Properties
  Accessible surface: 775.564  Positive charged surface: 425.235  Negative charged surface: 350.33  Volume: 433
  Hydrophobic surface: 432.478  Hydrophilic surface: 343.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.