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PUBCHEM-ZINC05137912

MMsINC code: MMs03209931

Type: Neutral
Formula: C22H23F3N2S
SMILES:   S1c2c(N(c3c1cccc3)CCCN(CC=C)CC=C)cc(cc2)C(F)(F)F
InChI:   InChI=1/C22H23F3N2S/c1-3-12-26(13-4-2)14-7-15-27-18-8-5-6-9-20(18)28-21-11-10-17(16-19(21)27)22(23,24)25/h3-6,8-11,16H,1-2,7,12-15H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.5 g/mol  logS: -5.88887  SlogP: 6.6837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738183  Sterimol/B1: 2.48013  Sterimol/B2: 4.44562  Sterimol/B3: 4.81457
  Sterimol/B4: 9.02743  Sterimol/L: 14.6198 
 
 Surface and Volume Properties
  Accessible surface: 655.612  Positive charged surface: 328.376  Negative charged surface: 327.236  Volume: 376
  Hydrophobic surface: 418.251  Hydrophilic surface: 237.361
 
 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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Ions/Tautomers related molecules


MMs03209932
PUBCHEM-ZINC05137912