MMsINC Database Search


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MMsINC code: MMs02946474

Type: Neutral
Formula: C₁₇H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(NC(C(=O)NCCc1ccccc1)C)c1ccc(F)cc1

InChI:

InChI=1/C17H19FN2O3S/c1-13(17(21)19-12-11-14-5-3-2-4-6-14)20-24(22,23)16-9-7-15(18)8-10-16/h2-10,13,20H,11-12H2,1H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9509 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -3.84699	SlogP: 1.85137	Reactive groups: 0

Topological Properties
Globularity: 0.0550744	Sterimol/B1: 2.95011	Sterimol/B2: 3.23539	Sterimol/B3: 4.15933
Sterimol/B4: 5.67713	Sterimol/L: 18.7158

Surface and Volume Properties
Accessible surface: 593.331	Positive charged surface: 310.694	Negative charged surface: 282.637	Volume: 317
Hydrophobic surface: 457.355	Hydrophilic surface: 135.976

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.