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ASINEX-ZINC01849671

 MMsINC code: MMs00259165
Type: Neutral
Formula: C18H17F3N2OS
SMILES:   S1c2c(N(c3c1cccc3)C(=O)CCNCC)cc(cc2)C(F)(F)F
InChI:   InChI=1/C18H17F3N2OS/c1-2-22-10-9-17(24)23-13-5-3-4-6-15(13)25-16-8-7-12(11-14(16)23)18(19,20)21/h3-8,11,22H,2,9-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.407 g/mol  logS: -4.94151  SlogP: 5.1458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600045  Sterimol/B1: 3.20711  Sterimol/B2: 3.70103  Sterimol/B3: 4.21173
  Sterimol/B4: 8.29092  Sterimol/L: 15.5256 
 
 Surface and Volume Properties
  Accessible surface: 577.215  Positive charged surface: 295.87  Negative charged surface: 281.345  Volume: 312.75
  Hydrophobic surface: 374.964  Hydrophilic surface: 202.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00259166
ASINEX-ZINC01849671