MMsINC Database Search


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MMsINC code: MMs02749259

Type: Neutral
Formula: C₁₇H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(NC(C(=O)NCc1ccc(cc1)C)C)c1ccc(F)cc1

InChI:

InChI=1/C17H19FN2O3S/c1-12-3-5-14(6-4-12)11-19-17(21)13(2)20-24(22,23)16-9-7-15(18)8-10-16/h3-10,13,20H,11H2,1-2H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.136 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -4.25944	SlogP: 2.38372	Reactive groups: 0

Topological Properties
Globularity: 0.0645126	Sterimol/B1: 3.23165	Sterimol/B2: 3.89399	Sterimol/B3: 3.91969
Sterimol/B4: 6.40928	Sterimol/L: 17.5948

Surface and Volume Properties
Accessible surface: 597.011	Positive charged surface: 313.182	Negative charged surface: 283.829	Volume: 317.75
Hydrophobic surface: 457.62	Hydrophilic surface: 139.391

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.