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ENAMINE-ZINC06785867

 MMsINC code: MMs01696384
Type: Neutral
Formula: C23H22FN4S+
SMILES:   s1cc(c2c1ncnc2NC1CC[NH+](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)/p+1/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.521 g/mol  logS: -7.37376  SlogP: 4.0331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.585773  Sterimol/B1: 2.097  Sterimol/B2: 5.59046  Sterimol/B3: 6.31755
  Sterimol/B4: 7.74495  Sterimol/L: 11.3686 
 
 Surface and Volume Properties
  Accessible surface: 575.288  Positive charged surface: 366.123  Negative charged surface: 207.18  Volume: 386.375
  Hydrophobic surface: 487.578  Hydrophilic surface: 87.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01696385
ENAMINE-ZINC06785867