MMsINC Database Search


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MMsINC code: MMs01462295

Type: Neutral
Formula: C₁₉H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2cc(ccc2)CC)c(F)cc1

InChI:

InChI=1/C19H21FN2O4S/c1-2-14-4-3-5-15(12-14)21-19(23)17-13-16(6-7-18(17)20)27(24,25)22-8-10-26-11-9-22/h3-7,12-13H,2,8-11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7753 kcal/mol

Physical Properties
Molecular Weight: 392.451 g/mol	logS: -4.84403	SlogP: 2.66127	Reactive groups: 0

Topological Properties
Globularity: 0.0577956	Sterimol/B1: 2.55636	Sterimol/B2: 3.62025	Sterimol/B3: 4.3002
Sterimol/B4: 8.84058	Sterimol/L: 17.0624

Surface and Volume Properties
Accessible surface: 634.285	Positive charged surface: 398.441	Negative charged surface: 235.845	Volume: 346.875
Hydrophobic surface: 510.472	Hydrophilic surface: 123.813

Pharmacophoric Properties
Hydrogen bond donors: 1	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.