MMsINC Database Search


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MMsINC code: MMs00863826

Type: Neutral
Formula: C₂₁H₁₈FNO₄S

SMILES:

s1cc(-c2ccc(F)cc2)c(C(OC)=O)c1NC(=O)c1cc(OCC)ccc1

InChI:

InChI=1/C21H18FNO4S/c1-3-27-16-6-4-5-14(11-16)19(24)23-20-18(21(25)26-2)17(12-28-20)13-7-9-15(22)10-8-13/h4-12H,3H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.567 kcal/mol

Physical Properties
Molecular Weight: 399.442 g/mol	logS: -6.80056	SlogP: 4.9918	Reactive groups: 0

Topological Properties
Globularity: 0.0157936	Sterimol/B1: 2.67561	Sterimol/B2: 3.45655	Sterimol/B3: 3.89841
Sterimol/B4: 6.42625	Sterimol/L: 21.2778

Surface and Volume Properties
Accessible surface: 650.71	Positive charged surface: 360.008	Negative charged surface: 290.702	Volume: 360.375
Hydrophobic surface: 557.885	Hydrophilic surface: 92.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.