MMsINC Database Search


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MMsINC code: MMs02777635

Type: Neutral
Formula: C₂₁H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)Nc1cc(F)ccc1)c1ccccc1)C

InChI:

InChI=1/C21H19FN2O3S/c1-28(26,27)24(20-8-3-2-4-9-20)15-16-10-12-17(13-11-16)21(25)23-19-7-5-6-18(22)14-19/h2-14H,15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.771 kcal/mol

Physical Properties
Molecular Weight: 398.458 g/mol	logS: -5.33131	SlogP: 4.3106	Reactive groups: 0

Topological Properties
Globularity: 0.0952031	Sterimol/B1: 2.2466	Sterimol/B2: 2.97719	Sterimol/B3: 5.36216
Sterimol/B4: 8.15829	Sterimol/L: 17.1534

Surface and Volume Properties
Accessible surface: 622.732	Positive charged surface: 309.367	Negative charged surface: 313.366	Volume: 358
Hydrophobic surface: 517.159	Hydrophilic surface: 105.573

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.