MMsINC Database Search


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MMsINC code: MMs02039585

Type: Neutral
Formula: C₁₉H₁₈FN₃OS

SMILES:

S(CCNC(=O)c1cc(F)ccc1)c1[nH]c(cn1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5142 kcal/mol

Physical Properties
Molecular Weight: 355.437 g/mol	logS: -6.71679	SlogP: 4.04632	Reactive groups: 0

Topological Properties
Globularity: 0.0030863	Sterimol/B1: 2.37655	Sterimol/B2: 2.51212	Sterimol/B3: 4.40191
Sterimol/B4: 4.69742	Sterimol/L: 22.1775

Surface and Volume Properties
Accessible surface: 643.078	Positive charged surface: 360.31	Negative charged surface: 282.768	Volume: 332.125
Hydrophobic surface: 517.348	Hydrophilic surface: 125.73

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.