MMsINC Database Search


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MMsINC code: MMs00395221

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CCC(NC(=O)Cc2ccccc2)CC1)c1cc(F)ccc1

InChI:

InChI=1/C19H21FN2O3S/c20-16-7-4-8-18(14-16)26(24,25)22-11-9-17(10-12-22)21-19(23)13-15-5-2-1-3-6-15/h1-8,14,17H,9-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7541 kcal/mol

Physical Properties
Molecular Weight: 376.452 g/mol	logS: -4.14774	SlogP: 2.33767	Reactive groups: 0

Topological Properties
Globularity: 0.0976895	Sterimol/B1: 3.7008	Sterimol/B2: 4.4808	Sterimol/B3: 4.9658
Sterimol/B4: 5.17546	Sterimol/L: 17.0937

Surface and Volume Properties
Accessible surface: 618.367	Positive charged surface: 358.575	Negative charged surface: 259.793	Volume: 342.75
Hydrophobic surface: 524.982	Hydrophilic surface: 93.385

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: no related molecules available.