MMsINC Database Search


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MMsINC code: MMs02763094

Type: Neutral
Formula: C₂₀H₁₈FN₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1ccccc1)c1ccc(F)cc1

InChI:

InChI=1/C20H18FN3O3S/c21-17-6-8-19(9-7-17)28(26,27)24(18-4-2-1-3-5-18)15-20(25)23-14-16-10-12-22-13-11-16/h1-13H,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0128 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -4.09961	SlogP: 2.9988	Reactive groups: 0

Topological Properties
Globularity: 0.0894521	Sterimol/B1: 2.47193	Sterimol/B2: 3.48939	Sterimol/B3: 4.61135
Sterimol/B4: 10.3267	Sterimol/L: 16.7278

Surface and Volume Properties
Accessible surface: 652.367	Positive charged surface: 379.638	Negative charged surface: 272.729	Volume: 355.75
Hydrophobic surface: 546.166	Hydrophilic surface: 106.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.