MMsINC Database Search


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MMsINC code: MMs01708335

Type: Neutral
Formula: C₂₀H₁₈FNO₂S

SMILES:

s1cccc1C(NC(=O)Cc1cc(OC)ccc1)c1ccc(F)cc1

InChI:

InChI=1/C20H18FNO2S/c1-24-17-5-2-4-14(12-17)13-19(23)22-20(18-6-3-11-25-18)15-7-9-16(21)10-8-15/h2-12,20H,13H2,1H3,(H,22,23)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4798 kcal/mol

Physical Properties
Molecular Weight: 355.433 g/mol	logS: -5.28031	SlogP: 4.43957	Reactive groups: 0

Topological Properties
Globularity: 0.0966515	Sterimol/B1: 2.69901	Sterimol/B2: 3.26253	Sterimol/B3: 5.0567
Sterimol/B4: 7.62914	Sterimol/L: 16.9314

Surface and Volume Properties
Accessible surface: 619.813	Positive charged surface: 350.816	Negative charged surface: 268.997	Volume: 333.625
Hydrophobic surface: 581.814	Hydrophilic surface: 37.999

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.