MMsINC Database Search


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MMsINC code: MMs02763440

Type: Neutral
Formula: C₁₇H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1cc(F)ccc1)C)c1ccc(cc1)C)C

InChI:

InChI=1/C17H19FN2O3S/c1-12-7-9-16(10-8-12)20(24(3,22)23)13(2)17(21)19-15-6-4-5-14(18)11-15/h4-11,13H,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)=93.8341 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -4.39098	SlogP: 2.92732	Reactive groups: 0

Topological Properties
Globularity: 0.221181	Sterimol/B1: 2.14708	Sterimol/B2: 4.33717	Sterimol/B3: 4.53009
Sterimol/B4: 9.18716	Sterimol/L: 14.7779

Surface and Volume Properties
Accessible surface: 573.401	Positive charged surface: 298.413	Negative charged surface: 274.988	Volume: 316.5
Hydrophobic surface: 478.675	Hydrophilic surface: 94.726

Pharmacophoric Properties
Hydrogen bond donors: 1	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.