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ENAMINE-ZINC06785867

 MMsINC code: MMs01696385
Type: Tautomer
Formula: C23H21FN4S
SMILES:   s1cc(c2c1ncnc2NC1CCN(C1)Cc1ccccc1)-c1ccc(F)cc1
InChI:   InChI=1/C23H21FN4S/c24-18-8-6-17(7-9-18)20-14-29-23-21(20)22(25-15-26-23)27-19-10-11-28(13-19)12-16-4-2-1-3-5-16/h1-9,14-15,19H,10-13H2,(H,25,26,27)/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.513 g/mol  logS: -7.39815  SlogP: 5.4502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075439  Sterimol/B1: 3.53693  Sterimol/B2: 4.09601  Sterimol/B3: 6.15138
  Sterimol/B4: 6.47439  Sterimol/L: 18.0665 
 
 Surface and Volume Properties
  Accessible surface: 644.713  Positive charged surface: 372.367  Negative charged surface: 267.82  Volume: 380.375
  Hydrophobic surface: 564.191  Hydrophilic surface: 80.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01696384
ENAMINE-ZINC06785867