MMsINC Database Search


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MMsINC code: MMs01706088

Type: Neutral
Formula: C₁₉H₂₂FNO₄S

SMILES:

s1c2c(c(COC)c1C(OCC(=O)N1CCCCC1C)=O)c(F)ccc2

InChI:

InChI=1/C19H22FNO4S/c1-12-6-3-4-9-21(12)16(22)11-25-19(23)18-13(10-24-2)17-14(20)7-5-8-15(17)26-18/h5,7-8,12H,3-4,6,9-11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3854 kcal/mol

Physical Properties
Molecular Weight: 379.452 g/mol	logS: -4.97908	SlogP: 4.011	Reactive groups: 0

Topological Properties
Globularity: 0.0248894	Sterimol/B1: 2.92397	Sterimol/B2: 3.04561	Sterimol/B3: 3.47693
Sterimol/B4: 8.2633	Sterimol/L: 17.9134

Surface and Volume Properties
Accessible surface: 630.638	Positive charged surface: 425.426	Negative charged surface: 199.965	Volume: 343.625
Hydrophobic surface: 551.041	Hydrophilic surface: 79.597

Pharmacophoric Properties
Hydrogen bond donors: 0	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.