MMsINC Database Search


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MMsINC code: MMs01342193

Type: Neutral
Formula: C₂₁H₁₉FN₂O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1OC)c1ccc(cc1)C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C21H19FN2O4S/c1-28-20-5-3-2-4-19(20)24-29(26,27)18-12-8-16(9-13-18)21(25)23-14-15-6-10-17(22)11-7-15/h2-13,24H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6718 kcal/mol

Physical Properties
Molecular Weight: 414.457 g/mol	logS: -5.30611	SlogP: 3.8315	Reactive groups: 0

Topological Properties
Globularity: 0.131937	Sterimol/B1: 2.2697	Sterimol/B2: 4.19023	Sterimol/B3: 6.56385
Sterimol/B4: 7.28101	Sterimol/L: 16.2374

Surface and Volume Properties
Accessible surface: 666.744	Positive charged surface: 370.019	Negative charged surface: 296.725	Volume: 365.625
Hydrophobic surface: 537.672	Hydrophilic surface: 129.072

Pharmacophoric Properties
Hydrogen bond donors: 2	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.