MMsINC Database Search


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MMsINC code: MMs01008390

Type: Neutral
Formula: C₂₀H₁₆FN₃S

SMILES:

s1cccc1C=1N=C(Nc2c(N=1)cc(cc2)CC)c1ccc(F)cc1

InChI:

InChI=1/C20H16FN3S/c1-2-13-5-10-16-17(12-13)23-20(18-4-3-11-25-18)24-19(22-16)14-6-8-15(21)9-7-14/h3-12H,2H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7962 kcal/mol

Physical Properties
Molecular Weight: 349.433 g/mol	logS: -6.96877	SlogP: 5.40017	Reactive groups: 0

Topological Properties
Globularity: 0.0987663	Sterimol/B1: 2.10303	Sterimol/B2: 5.20961	Sterimol/B3: 6.05174
Sterimol/B4: 8.17669	Sterimol/L: 13.8988

Surface and Volume Properties
Accessible surface: 597.2	Positive charged surface: 305.579	Negative charged surface: 291.621	Volume: 326
Hydrophobic surface: 534.744	Hydrophilic surface: 62.456

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.