MMsINC Database Search


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MMsINC code: MMs00979555

Type: Neutral
Formula: C₂₁H₁₈FN₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)Nc1cc(ccc1)CC)-c1ccccc1F)C

InChI:

InChI=1/C21H18FN3OS/c1-3-13-7-6-8-14(11-13)23-20(26)18-12-16-19(24-25(2)21(16)27-18)15-9-4-5-10-17(15)22/h4-12H,3H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.429 kcal/mol

Physical Properties
Molecular Weight: 379.459 g/mol	logS: -7.78207	SlogP: 5.61477	Reactive groups: 0

Topological Properties
Globularity: 0.0146898	Sterimol/B1: 2.98314	Sterimol/B2: 3.36456	Sterimol/B3: 5.27015
Sterimol/B4: 6.26877	Sterimol/L: 19.7505

Surface and Volume Properties
Accessible surface: 644.337	Positive charged surface: 362.519	Negative charged surface: 276.031	Volume: 351.5
Hydrophobic surface: 563.997	Hydrophilic surface: 80.34

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.