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ENAMINE-ZINC06588046

 MMsINC code: MMs01679388
Type: Tautomer
Formula: C20H24FN3O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(=O)N1CCCN(CC1)C)c1cc(F)c(cc1)C
InChI:   InChI=1/C20H24FN3O3S/c1-15-7-8-18(14-19(15)21)28(26,27)22-17-6-3-5-16(13-17)20(25)24-10-4-9-23(2)11-12-24/h3,5-8,13-14,22H,4,9-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.494 g/mol  logS: -3.79081  SlogP: 2.71262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110968  Sterimol/B1: 2.29838  Sterimol/B2: 3.13546  Sterimol/B3: 5.34564
  Sterimol/B4: 7.81338  Sterimol/L: 17.3362 
 
 Surface and Volume Properties
  Accessible surface: 637.406  Positive charged surface: 418.666  Negative charged surface: 218.741  Volume: 368.625
  Hydrophobic surface: 531.13  Hydrophilic surface: 106.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01679387
ENAMINE-ZINC06588046