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ASINEX-ZINC04847989

 MMsINC code: MMs00378348
Type: Neutral
Formula: C23H29FN2O2S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCC1)c1ccc(F)cc1)CCCC
InChI:   InChI=1/C23H29FN2O2S/c1-2-3-14-26(21(27)16-20-9-6-15-29-20)22(17-10-12-18(24)13-11-17)23(28)25-19-7-4-5-8-19/h6,9-13,15,19,22H,2-5,7-8,14,16H2,1H3,(H,25,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.561 g/mol  logS: -5.52873  SlogP: 4.95397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134243  Sterimol/B1: 2.27544  Sterimol/B2: 4.33181  Sterimol/B3: 4.68812
  Sterimol/B4: 11.8364  Sterimol/L: 17.2565 
 
 Surface and Volume Properties
  Accessible surface: 700.269  Positive charged surface: 432.557  Negative charged surface: 267.712  Volume: 407
  Hydrophobic surface: 650.758  Hydrophilic surface: 49.511
 
 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: no related molecules available.