MMsINC Database Search


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MMsINC code: MMs01561286

Type: Neutral
Formula: C₁₈H₂₀FN₃S

SMILES:

S=C(Nc1ccc(cc1C)C)N\N=C(\CC)/c1ccc(F)cc1

InChI:

InChI=1/C18H20FN3S/c1-4-16(14-6-8-15(19)9-7-14)21-22-18(23)20-17-10-5-12(2)11-13(17)3/h5-11H,4H2,1-3H3,(H2,20,22,23)/b21-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.37 kcal/mol

Physical Properties
Molecular Weight: 329.443 g/mol	logS: -5.9077	SlogP: 4.54324	Reactive groups: 0

Topological Properties
Globularity: 0.0396011	Sterimol/B1: 2.43708	Sterimol/B2: 2.50502	Sterimol/B3: 3.93935
Sterimol/B4: 8.03752	Sterimol/L: 17.2455

Surface and Volume Properties
Accessible surface: 599.86	Positive charged surface: 316.56	Negative charged surface: 283.3	Volume: 320.25
Hydrophobic surface: 495.129	Hydrophilic surface: 104.731

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.