MMsINC Database Search


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MMsINC code: MMs02072240

Type: Neutral
Formula: C₁₉H₁₉FN₂O₃S₂

SMILES:

s1cc(nc1-c1ccc(F)cc1)CCNS(=O)(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C19H19FN2O3S2/c1-2-25-17-7-9-18(10-8-17)27(23,24)21-12-11-16-13-26-19(22-16)14-3-5-15(20)6-4-14/h3-10,13,21H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7763 kcal/mol

Physical Properties
Molecular Weight: 406.502 g/mol	logS: -5.43301	SlogP: 3.86887	Reactive groups: 0

Topological Properties
Globularity: 0.0593629	Sterimol/B1: 2.92227	Sterimol/B2: 3.48167	Sterimol/B3: 3.6264
Sterimol/B4: 10.334	Sterimol/L: 15.0604

Surface and Volume Properties
Accessible surface: 672.304	Positive charged surface: 358.774	Negative charged surface: 313.531	Volume: 358.375
Hydrophobic surface: 545.717	Hydrophilic surface: 126.587

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.