MMsINC Database Search


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MMsINC code: MMs02106711

Type: Neutral
Formula: C₁₇H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(NC(C(=O)Nc1cc(C)c(cc1)C)C)c1ccc(F)cc1

InChI:

InChI=1/C17H19FN2O3S/c1-11-4-7-15(10-12(11)2)19-17(21)13(3)20-24(22,23)16-8-5-14(18)6-9-16/h4-10,13,20H,1-3H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2738 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -4.78932	SlogP: 2.74804	Reactive groups: 0

Topological Properties
Globularity: 0.0461375	Sterimol/B1: 2.82244	Sterimol/B2: 3.33597	Sterimol/B3: 4.96244
Sterimol/B4: 5.15462	Sterimol/L: 17.4845

Surface and Volume Properties
Accessible surface: 584.974	Positive charged surface: 303.035	Negative charged surface: 281.939	Volume: 314.625
Hydrophobic surface: 453.869	Hydrophilic surface: 131.105

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.