MMsINC Database Search


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MMsINC code: MMs01380597

Type: Neutral
Formula: C₁₇H₁₉FN₂O₃S

SMILES:

S(CCC(NC(=O)c1occc1)C(=O)Nc1cc(F)c(cc1)C)C

InChI:

InChI=1/C17H19FN2O3S/c1-11-5-6-12(10-13(11)18)19-16(21)14(7-9-24-2)20-17(22)15-4-3-8-23-15/h3-6,8,10,14H,7,9H2,1-2H3,(H,19,21)(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2407 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -4.92811	SlogP: 3.21732	Reactive groups: 0

Topological Properties
Globularity: 0.0286363	Sterimol/B1: 2.88385	Sterimol/B2: 3.37893	Sterimol/B3: 5.28283
Sterimol/B4: 7.12049	Sterimol/L: 16.9961

Surface and Volume Properties
Accessible surface: 621.313	Positive charged surface: 335.43	Negative charged surface: 285.883	Volume: 321.75
Hydrophobic surface: 507.209	Hydrophilic surface: 114.104

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.