MMsINC Database Search


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MMsINC code: MMs01713695

Type: Neutral
Formula: C₁₈H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NCc1ccccc1F

InChI:

InChI=1/C18H21FN2O3S/c1-3-21(4-2)25(23,24)16-10-7-9-14(12-16)18(22)20-13-15-8-5-6-11-17(15)19/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)=36.3276 kcal/mol

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

Topological Properties
Globularity: 0.0639949	Sterimol/B1: 2.56947	Sterimol/B2: 3.35811	Sterimol/B3: 5.14975
Sterimol/B4: 6.98733	Sterimol/L: 18.4542

Surface and Volume Properties
Accessible surface: 611.797	Positive charged surface: 340.305	Negative charged surface: 271.493	Volume: 334.75
Hydrophobic surface: 473.847	Hydrophilic surface: 137.95

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.