MMsINC Database Search


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MMsINC code: MMs01207790

Type: Neutral
Formula: C₁₈H₁₅FN₂OS

SMILES:

s1cccc1C1N(CCn2c1ccc2)C(=O)c1ccc(F)cc1

InChI:

InChI=1/C18H15FN2OS/c19-14-7-5-13(6-8-14)18(22)21-11-10-20-9-1-3-15(20)17(21)16-4-2-12-23-16/h1-9,12,17H,10-11H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.748 kcal/mol

Physical Properties
Molecular Weight: 326.395 g/mol	logS: -3.70146	SlogP: 4.296	Reactive groups: 0

Topological Properties
Globularity: 0.105664	Sterimol/B1: 3.10938	Sterimol/B2: 3.36523	Sterimol/B3: 4.03743
Sterimol/B4: 8.34181	Sterimol/L: 13.8194

Surface and Volume Properties
Accessible surface: 523.166	Positive charged surface: 280.602	Negative charged surface: 242.564	Volume: 295.625
Hydrophobic surface: 487.45	Hydrophilic surface: 35.716

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.