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CHEMDIV-ZINC04668420

 MMsINC code: MMs00940631
Type: Neutral
Formula: C21H25FN2O3S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(=O)NC1CCCCC1C)c1ccc(F)cc1
InChI:   InChI=1/C21H25FN2O3S/c1-15-4-2-3-5-20(15)24-21(25)17-8-6-16(7-9-17)14-23-28(26,27)19-12-10-18(22)11-13-19/h6-13,15,20,23H,2-5,14H2,1H3,(H,24,25)/t15-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.506 g/mol  logS: -5.10478  SlogP: 3.8791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611541  Sterimol/B1: 2.62704  Sterimol/B2: 3.03592  Sterimol/B3: 5.12366
  Sterimol/B4: 6.26333  Sterimol/L: 19.4633 
 
 Surface and Volume Properties
  Accessible surface: 667.713  Positive charged surface: 382.345  Negative charged surface: 285.368  Volume: 371.875
  Hydrophobic surface: 534.952  Hydrophilic surface: 132.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.