MMsINC Database Search


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MMsINC code: MMs01629748

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)\C=C\c2ccc(F)cc2)ccc1

InChI:

InChI=1/C19H21FN2O3S/c1-3-22(4-2)26(24,25)18-7-5-6-17(14-18)21-19(23)13-10-15-8-11-16(20)12-9-15/h5-14H,3-4H2,1-2H3,(H,21,23)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7464 kcal/mol

Physical Properties
Molecular Weight: 376.452 g/mol	logS: -4.72365	SlogP: 3.5081	Reactive groups: 0

Topological Properties
Globularity: 0.0507687	Sterimol/B1: 2.48831	Sterimol/B2: 2.67918	Sterimol/B3: 5.14977
Sterimol/B4: 7.59079	Sterimol/L: 19.8304

Surface and Volume Properties
Accessible surface: 632.077	Positive charged surface: 338.057	Negative charged surface: 294.02	Volume: 347.625
Hydrophobic surface: 491.337	Hydrophilic surface: 140.74

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.