MMsINC Database Search


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MMsINC code: MMs02058247

Type: Neutral
Formula: C₂₀H₁₈FNO₄S

SMILES:

S(=O)(=O)(C(CNC(=O)c1ccccc1F)c1occc1)c1ccc(cc1)C

InChI:

InChI=1/C20H18FNO4S/c1-14-8-10-15(11-9-14)27(24,25)19(18-7-4-12-26-18)13-22-20(23)16-5-2-3-6-17(16)21/h2-12,19H,13H2,1H3,(H,22,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8437 kcal/mol

Physical Properties
Molecular Weight: 387.431 g/mol	logS: -5.75441	SlogP: 3.76762	Reactive groups: 0

Topological Properties
Globularity: 0.0440167	Sterimol/B1: 2.36175	Sterimol/B2: 3.57615	Sterimol/B3: 4.24648
Sterimol/B4: 8.48437	Sterimol/L: 17.5477

Surface and Volume Properties
Accessible surface: 618.739	Positive charged surface: 320.545	Negative charged surface: 298.195	Volume: 343.5
Hydrophobic surface: 536.641	Hydrophilic surface: 82.098

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.