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MAYBRIDGE-ZINC04362632

 MMsINC code: MMs02170931
Type: Neutral
Formula: C19H24FN3O2S
SMILES:   S(=O)(=O)(NCc1ccc(N2CCN(CC2)C)cc1)c1cc(F)ccc1C
InChI:   InChI=1/C19H24FN3O2S/c1-15-3-6-17(20)13-19(15)26(24,25)21-14-16-4-7-18(8-5-16)23-11-9-22(2)10-12-23/h3-8,13,21H,9-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.484 g/mol  logS: -3.42035  SlogP: 2.63082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050314  Sterimol/B1: 2.12669  Sterimol/B2: 3.01419  Sterimol/B3: 5.72756
  Sterimol/B4: 6.15815  Sterimol/L: 18.8967 
 
 Surface and Volume Properties
  Accessible surface: 627.425  Positive charged surface: 405.253  Negative charged surface: 222.171  Volume: 349.375
  Hydrophobic surface: 537.203  Hydrophilic surface: 90.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02170932
MAYBRIDGE-ZINC04362632