MMsINC Database Search


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MMsINC code: MMs03083542

Type: Neutral
Formula: C₁₈H₁₉F₂N₃OS

SMILES:

S=C(Nc1ccc(OC(F)F)cc1)N1CCCCC1c1cccnc1

InChI:

InChI=1/C18H19F2N3OS/c19-17(20)24-15-8-6-14(7-9-15)22-18(25)23-11-2-1-5-16(23)13-4-3-10-21-12-13/h3-4,6-10,12,16-17H,1-2,5,11H2,(H,22,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.039 kcal/mol

Physical Properties
Molecular Weight: 363.432 g/mol	logS: -4.17394	SlogP: 5.1224	Reactive groups: 0

Topological Properties
Globularity: 0.163508	Sterimol/B1: 2.55614	Sterimol/B2: 3.441	Sterimol/B3: 6.80294
Sterimol/B4: 6.98462	Sterimol/L: 13.9309

Surface and Volume Properties
Accessible surface: 530.068	Positive charged surface: 313.643	Negative charged surface: 216.425	Volume: 318.75
Hydrophobic surface: 363.134	Hydrophilic surface: 166.934

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.