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CHEMDIV-ZINC04712719

 MMsINC code: MMs00943697
Type: Neutral
Formula: C21H25FN2O3S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(=O)NC1CCC(CC1)C)c1ccc(F)cc1
InChI:   InChI=1/C21H25FN2O3S/c1-15-2-10-19(11-3-15)24-21(25)17-6-4-16(5-7-17)14-23-28(26,27)20-12-8-18(22)9-13-20/h4-9,12-13,15,19,23H,2-3,10-11,14H2,1H3,(H,24,25)/t15-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.506 g/mol  logS: -5.41823  SlogP: 3.8791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504469  Sterimol/B1: 2.01021  Sterimol/B2: 3.40204  Sterimol/B3: 4.15731
  Sterimol/B4: 7.10001  Sterimol/L: 19.5979 
 
 Surface and Volume Properties
  Accessible surface: 678.563  Positive charged surface: 387.778  Negative charged surface: 290.785  Volume: 371.125
  Hydrophobic surface: 540.432  Hydrophilic surface: 138.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.