MMsINC Database Search


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MMsINC code: MMs01237048

Type: Neutral
Formula: C₁₇H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccc(cc1)C)C)c1ccc(F)cc1

InChI:

InChI=1/C17H19FN2O3S/c1-13-3-5-14(6-4-13)11-19-17(21)12-20(2)24(22,23)16-9-7-15(18)8-10-16/h3-10H,11-12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1927 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -4.00781	SlogP: 2.33742	Reactive groups: 0

Topological Properties
Globularity: 0.0708444	Sterimol/B1: 3.79556	Sterimol/B2: 4.10897	Sterimol/B3: 5.42212
Sterimol/B4: 5.54133	Sterimol/L: 16.216

Surface and Volume Properties
Accessible surface: 593.037	Positive charged surface: 347.929	Negative charged surface: 245.108	Volume: 321
Hydrophobic surface: 497.564	Hydrophilic surface: 95.473

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.