MMsINC Database Search


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MMsINC code: MMs01503832

Type: Neutral
Formula: C₁₈H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C18H21FN2O3S/c1-3-21(4-2)25(23,24)17-11-7-15(8-12-17)18(22)20-13-14-5-9-16(19)10-6-14/h5-12H,3-4,13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7884 kcal/mol

Physical Properties
Molecular Weight: 364.441 g/mol	logS: -4.16187	SlogP: 3.0526	Reactive groups: 0

Topological Properties
Globularity: 0.0565197	Sterimol/B1: 2.56889	Sterimol/B2: 2.91633	Sterimol/B3: 5.09313
Sterimol/B4: 7.07731	Sterimol/L: 18.0904

Surface and Volume Properties
Accessible surface: 613.921	Positive charged surface: 344.983	Negative charged surface: 268.938	Volume: 336
Hydrophobic surface: 473.063	Hydrophilic surface: 140.858

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.