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PUBCHEM-ZINC06388595

 MMsINC code: MMs03701360
Type: Neutral
Formula: C21H24F3N3S
SMILES:   S1c2cc(ccc2N(c2c1cccc2)CCCN1CCN(CC1)C)C(F)(F)F
InChI:   InChI=1/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-15-16(21(22,23)24)7-8-18(20)27/h2-3,5-8,15H,4,9-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.504 g/mol  logS: -4.94314  SlogP: 5.2571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733409  Sterimol/B1: 2.28543  Sterimol/B2: 4.79399  Sterimol/B3: 5.81348
  Sterimol/B4: 7.84787  Sterimol/L: 16.0488 
 
 Surface and Volume Properties
  Accessible surface: 640.652  Positive charged surface: 392.725  Negative charged surface: 247.927  Volume: 368.5
  Hydrophobic surface: 490.696  Hydrophilic surface: 149.956
 
 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: 1
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Ions/Tautomers related molecules


MMs03701361
PUBCHEM-ZINC06388595