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PUBCHEM-ZINC06267831

 MMsINC code: MMs03648804
Type: Neutral
Formula: C23H23FN4S
SMILES:   s1c2cc(ccc2nc1-n1cccc1CN1CCN(CC1)c1ccccc1F)C
InChI:   InChI=1/C23H23FN4S/c1-17-8-9-20-22(15-17)29-23(25-20)28-10-4-5-18(28)16-26-11-13-27(14-12-26)21-7-3-2-6-19(21)24/h2-10,15H,11-14,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.529 g/mol  logS: -5.49668  SlogP: 5.12312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137732  Sterimol/B1: 2.1124  Sterimol/B2: 3.48331  Sterimol/B3: 4.20354
  Sterimol/B4: 11.5736  Sterimol/L: 15.262 
 
 Surface and Volume Properties
  Accessible surface: 654.388  Positive charged surface: 385.414  Negative charged surface: 268.974  Volume: 384.75
  Hydrophobic surface: 604.293  Hydrophilic surface: 50.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03648805
PUBCHEM-ZINC06267831