MMsINC Database Search


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MMsINC code: MMs03017150

Type: Neutral
Formula: C₂₁H₂₀FN₃OS

SMILES:

S=C(Nc1ccc(OC)cc1)N1CCn2c(ccc2)C1c1ccccc1F

InChI:

InChI=1/C21H20FN3OS/c1-26-16-10-8-15(9-11-16)23-21(27)25-14-13-24-12-4-7-19(24)20(25)17-5-2-3-6-18(17)22/h2-12,20H,13-14H2,1H3,(H,23,27)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.494 kcal/mol

Physical Properties
Molecular Weight: 381.475 g/mol	logS: -5.29593	SlogP: 4.7997	Reactive groups: 0

Topological Properties
Globularity: 0.0626145	Sterimol/B1: 3.68915	Sterimol/B2: 3.71629	Sterimol/B3: 5.40554
Sterimol/B4: 6.16741	Sterimol/L: 17.0566

Surface and Volume Properties
Accessible surface: 616.349	Positive charged surface: 383.626	Negative charged surface: 232.723	Volume: 355.375
Hydrophobic surface: 536.358	Hydrophilic surface: 79.991

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

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.