MMsINC Database Search


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MMsINC code: MMs01627867

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccccc1F)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H21FN2O3S/c1-14-7-8-16(13-15(14)2)26(24,25)22-11-9-21(10-12-22)19(23)17-5-3-4-6-18(17)20/h3-8,13H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4841 kcal/mol

Physical Properties
Molecular Weight: 376.452 g/mol	logS: -4.52458	SlogP: 2.58924	Reactive groups: 0

Topological Properties
Globularity: 0.095108	Sterimol/B1: 2.53635	Sterimol/B2: 3.79148	Sterimol/B3: 5.37763
Sterimol/B4: 6.50519	Sterimol/L: 17.0159

Surface and Volume Properties
Accessible surface: 606.495	Positive charged surface: 344.611	Negative charged surface: 261.884	Volume: 341.375
Hydrophobic surface: 522.643	Hydrophilic surface: 83.852

Pharmacophoric Properties
Hydrogen bond donors: 0	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.