MMsINC Database Search


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MMsINC code: MMs01486701

Type: Neutral
Formula: C₂₁H₁₈FNO₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(Oc1cc2c(cc1)cccc2)=O

InChI:

InChI=1/C21H18FNO5S/c22-19-8-6-17(14-20(19)29(25,26)23-9-11-27-12-10-23)21(24)28-18-7-5-15-3-1-2-4-16(15)13-18/h1-8,13-14H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0077 kcal/mol

Physical Properties
Molecular Weight: 415.441 g/mol	logS: -5.87684	SlogP: 3.219	Reactive groups: 0

Topological Properties
Globularity: 0.0520685	Sterimol/B1: 3.82332	Sterimol/B2: 3.86101	Sterimol/B3: 4.04662
Sterimol/B4: 6.05336	Sterimol/L: 20.0131

Surface and Volume Properties
Accessible surface: 647.951	Positive charged surface: 372.29	Negative charged surface: 264.45	Volume: 357.5
Hydrophobic surface: 549.532	Hydrophilic surface: 98.419

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.