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NCID-ZINC01655430

 MMsINC code: MMs02294021
Type: Tautomer
Formula: C22H25F3N2S
SMILES:   S1c2c(N(c3c1cccc3)CCCN1CCCC1(C)C)cc(cc2)C(F)(F)F
InChI:   InChI=1/C22H25F3N2S/c1-21(2)11-5-12-26(21)13-6-14-27-17-7-3-4-8-19(17)28-20-10-9-16(15-18(20)27)22(23,24)25/h3-4,7-10,15H,5-6,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.516 g/mol  logS: -6.10321  SlogP: 6.8841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814054  Sterimol/B1: 3.43606  Sterimol/B2: 4.07631  Sterimol/B3: 4.9163
  Sterimol/B4: 8.5721  Sterimol/L: 14.8818 
 
 Surface and Volume Properties
  Accessible surface: 629.708  Positive charged surface: 339.758  Negative charged surface: 289.95  Volume: 374.125
  Hydrophobic surface: 454.692  Hydrophilic surface: 175.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02294020
NCID-ZINC01655430