MMsINC Database Search


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MMsINC code: MMs00772546

Type: Neutral
Formula: C₂₁H₁₈FNO₅S

SMILES:

S1\C(=C/c2ccccc2OCc2ccccc2F)\C(=O)N(C(C(OC)=O)C)C1=O

InChI:

InChI=1/C21H18FNO5S/c1-13(20(25)27-2)23-19(24)18(29-21(23)26)11-14-7-4-6-10-17(14)28-12-15-8-3-5-9-16(15)22/h3-11,13H,12H2,1-2H3/b18-11+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8679 kcal/mol

Physical Properties
Molecular Weight: 415.441 g/mol	logS: -5.83331	SlogP: 4.2689	Reactive groups: 0

Topological Properties
Globularity: 0.0452259	Sterimol/B1: 2.15689	Sterimol/B2: 3.23793	Sterimol/B3: 5.79494
Sterimol/B4: 7.97769	Sterimol/L: 19.6798

Surface and Volume Properties
Accessible surface: 665.458	Positive charged surface: 369.239	Negative charged surface: 296.219	Volume: 365.375
Hydrophobic surface: 520.765	Hydrophilic surface: 144.693

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.