MMsINC Database Search


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MMsINC code: MMs01522451

Type: Neutral
Formula: C₁₉H₁₈FNO₅S

SMILES:

S1(=O)(=O)CC(NC(=O)COc2ccc(cc2)C(=O)c2ccc(F)cc2)CC1

InChI:

InChI=1/C19H18FNO5S/c20-15-5-1-13(2-6-15)19(23)14-3-7-17(8-4-14)26-11-18(22)21-16-9-10-27(24,25)12-16/h1-8,16H,9-12H2,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.063 kcal/mol

Physical Properties
Molecular Weight: 391.419 g/mol	logS: -4.4374	SlogP: 1.7388	Reactive groups: 0

Topological Properties
Globularity: 0.0203146	Sterimol/B1: 2.28671	Sterimol/B2: 4.20788	Sterimol/B3: 4.5388
Sterimol/B4: 4.94977	Sterimol/L: 20.7562

Surface and Volume Properties
Accessible surface: 638.456	Positive charged surface: 334.276	Negative charged surface: 304.179	Volume: 337.625
Hydrophobic surface: 470.723	Hydrophilic surface: 167.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.