MMsINC Database Search


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MMsINC code: MMs02089043

Type: Neutral
Formula: C₂₁H₁₈FNO₃S

SMILES:

s1c(cc(NC(=O)Cc2ccc(F)cc2)c1C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C21H18FNO3S/c1-2-26-21(25)20-17(13-18(27-20)15-6-4-3-5-7-15)23-19(24)12-14-8-10-16(22)11-9-14/h3-11,13H,2,12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8819 kcal/mol

Physical Properties
Molecular Weight: 383.443 g/mol	logS: -6.62211	SlogP: 4.91207	Reactive groups: 0

Topological Properties
Globularity: 0.0437909	Sterimol/B1: 2.48353	Sterimol/B2: 3.65887	Sterimol/B3: 3.71565
Sterimol/B4: 11.7422	Sterimol/L: 17.3496

Surface and Volume Properties
Accessible surface: 660.26	Positive charged surface: 362.953	Negative charged surface: 297.307	Volume: 351.75
Hydrophobic surface: 578.6	Hydrophilic surface: 81.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.