MMsINC Database Search


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MMsINC code: MMs01207794

Type: Neutral
Formula: C₁₈H₁₅FN₂OS

SMILES:

s1cccc1C1N(CCn2c1ccc2)C(=O)c1cc(F)ccc1

InChI:

InChI=1/C18H15FN2OS/c19-14-5-1-4-13(12-14)18(22)21-10-9-20-8-2-6-15(20)17(21)16-7-3-11-23-16/h1-8,11-12,17H,9-10H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7631 kcal/mol

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

Topological Properties
Globularity: 0.304745	Sterimol/B1: 4.232	Sterimol/B2: 4.80171	Sterimol/B3: 5.28026
Sterimol/B4: 5.46236	Sterimol/L: 12.4465

Surface and Volume Properties
Accessible surface: 517.284	Positive charged surface: 259.287	Negative charged surface: 257.996	Volume: 296.125
Hydrophobic surface: 461.68	Hydrophilic surface: 55.604

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.