MMsINC Database Search


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MMsINC code: MMs01581243

Type: Neutral
Formula: C₂₁H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1ccc(cc1)C(=O)NCCc1ccc(F)cc1

InChI:

InChI=1/C21H19FN2O3S/c22-18-10-6-16(7-11-18)14-15-23-21(25)17-8-12-20(13-9-17)28(26,27)24-19-4-2-1-3-5-19/h1-13,24H,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1973 kcal/mol

Physical Properties
Molecular Weight: 398.458 g/mol	logS: -5.3172	SlogP: 3.59897	Reactive groups: 0

Topological Properties
Globularity: 0.0542178	Sterimol/B1: 2.47645	Sterimol/B2: 3.63684	Sterimol/B3: 4.27225
Sterimol/B4: 7.94154	Sterimol/L: 19.2587

Surface and Volume Properties
Accessible surface: 664.599	Positive charged surface: 346.553	Negative charged surface: 318.046	Volume: 359.75
Hydrophobic surface: 539.154	Hydrophilic surface: 125.445

Pharmacophoric Properties
Hydrogen bond donors: 2	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.