MMsINC Database Search


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MMsINC code: MMs01513172

Type: Neutral
Formula: C₂₁H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(F)cc1)c1cc(ccc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C21H19FN2O3S/c1-15(16-6-3-2-4-7-16)23-21(25)17-8-5-9-20(14-17)28(26,27)24-19-12-10-18(22)11-13-19/h2-15,24H,1H3,(H,23,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4569 kcal/mol

Physical Properties
Molecular Weight: 398.458 g/mol	logS: -5.58294	SlogP: 4.213	Reactive groups: 0

Topological Properties
Globularity: 0.0830397	Sterimol/B1: 1.969	Sterimol/B2: 4.59919	Sterimol/B3: 5.24396
Sterimol/B4: 6.40357	Sterimol/L: 18.4727

Surface and Volume Properties
Accessible surface: 639.778	Positive charged surface: 327.871	Negative charged surface: 311.907	Volume: 360.875
Hydrophobic surface: 504.646	Hydrophilic surface: 135.132

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.