MMsINC Database Search


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MMsINC code: MMs02724072

Type: Neutral
Formula: C₁₈H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N1c2c(cc(F)cc2)CCC1C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H19FN2O3S/c1-12-3-4-14-11-15(19)5-10-18(14)21(12)25(23,24)17-8-6-16(7-9-17)20-13(2)22/h5-12H,3-4H2,1-2H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5501 kcal/mol

Physical Properties
Molecular Weight: 362.425 g/mol	logS: -4.33958	SlogP: 3.31407	Reactive groups: 0

Topological Properties
Globularity: 0.096073	Sterimol/B1: 2.23936	Sterimol/B2: 2.44969	Sterimol/B3: 5.71671
Sterimol/B4: 7.55224	Sterimol/L: 15.8956

Surface and Volume Properties
Accessible surface: 554.03	Positive charged surface: 299.646	Negative charged surface: 254.384	Volume: 319.75
Hydrophobic surface: 432.026	Hydrophilic surface: 122.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.