MMsINC Database Search


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MMsINC code: MMs00222975

Type: Neutral
Formula: C₁₉H₁₈FN₃OS

SMILES:

S(CC(=O)NCc1ccccc1)c1ncc(n1C)-c1ccc(F)cc1

InChI:

InChI=1/C19H18FN3OS/c1-23-17(15-7-9-16(20)10-8-15)12-22-19(23)25-13-18(24)21-11-14-5-3-2-4-6-14/h2-10,12H,11,13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2971 kcal/mol

Physical Properties
Molecular Weight: 355.437 g/mol	logS: -6.13688	SlogP: 4.2603	Reactive groups: 0

Topological Properties
Globularity: 0.0231216	Sterimol/B1: 2.12148	Sterimol/B2: 3.36661	Sterimol/B3: 4.03197
Sterimol/B4: 6.48978	Sterimol/L: 21.1652

Surface and Volume Properties
Accessible surface: 631.457	Positive charged surface: 375.115	Negative charged surface: 256.342	Volume: 332.625
Hydrophobic surface: 527.017	Hydrophilic surface: 104.44

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

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.