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PUBCHEM-ZINC03730419

 MMsINC code: MMs03060724
Type: Neutral
Formula: C16H16ClF3N2S
SMILES:   Clc1ccc(cc1C(F)(F)F)C(N1CCNCC1)c1sccc1
InChI:   InChI=1/C16H16ClF3N2S/c17-13-4-3-11(10-12(13)16(18,19)20)15(14-2-1-9-23-14)22-7-5-21-6-8-22/h1-4,9-10,15,21H,5-8H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.831 g/mol  logS: -4.53752  SlogP: 4.8219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18972  Sterimol/B1: 2.45822  Sterimol/B2: 3.771  Sterimol/B3: 4.37202
  Sterimol/B4: 9.33102  Sterimol/L: 13.3149 
 
 Surface and Volume Properties
  Accessible surface: 537.811  Positive charged surface: 271.408  Negative charged surface: 266.404  Volume: 302.625
  Hydrophobic surface: 411.396  Hydrophilic surface: 126.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03060725
PUBCHEM-ZINC03730419