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NCID-ZINC05011018

 MMsINC code: MMs02427590
Type: Neutral
Formula: C25H32F3N3O2S
SMILES:   S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)CCOCCOC)cc(cc2)C(F)(F)F
InChI:   InChI=1/C25H32F3N3O2S/c1-32-17-18-33-16-15-30-13-11-29(12-14-30)9-4-10-31-21-5-2-3-6-23(21)34-24-8-7-20(19-22(24)31)25(26,27)28/h2-3,5-8,19H,4,9-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.61 g/mol  logS: -5.22842  SlogP: 5.2903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453336  Sterimol/B1: 3.2243  Sterimol/B2: 3.83676  Sterimol/B3: 4.21121
  Sterimol/B4: 8.81818  Sterimol/L: 20.1067 
 
 Surface and Volume Properties
  Accessible surface: 792.661  Positive charged surface: 546.98  Negative charged surface: 245.681  Volume: 459.375
  Hydrophobic surface: 642.948  Hydrophilic surface: 149.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02427591
NCID-ZINC05011018