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COMGENEX-ZINC04979446

 MMsINC code: MMs01172525
Type: Neutral
Formula: C22H34FN3O2S
SMILES:   S1CC(N(C(=O)CC)C1c1cc(F)ccc1)C(=O)NC(CCCN(CC)CC)C
InChI:   InChI=1/C22H34FN3O2S/c1-5-20(27)26-19(15-29-22(26)17-11-8-12-18(23)14-17)21(28)24-16(4)10-9-13-25(6-2)7-3/h8,11-12,14,16,19,22H,5-7,9-10,13,15H2,1-4H3,(H,24,28)/t16-,19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.597 g/mol  logS: -4.40621  SlogP: 3.9005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13038  Sterimol/B1: 2.51116  Sterimol/B2: 4.76594  Sterimol/B3: 5.79786
  Sterimol/B4: 8.22787  Sterimol/L: 18.2878 
 
 Surface and Volume Properties
  Accessible surface: 720.75  Positive charged surface: 487.857  Negative charged surface: 232.893  Volume: 421.75
  Hydrophobic surface: 559.54  Hydrophilic surface: 161.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01172526
COMGENEX-ZINC04979446