MMsINC Database Search


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MMsINC code: MMs02041256

Type: Neutral
Formula: C₁₃H₂₀FN₃O₄S₂

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1F)CCNS(=O)(=O)C

InChI:

InChI=1/C13H20FN3O4S2/c1-22(18,19)15-6-11-23(20,21)17-9-7-16(8-10-17)13-5-3-2-4-12(13)14/h2-5,15H,6-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3426 kcal/mol

Physical Properties
Molecular Weight: 365.45 g/mol	logS: -1.44861	SlogP: -0.1733	Reactive groups: 0

Topological Properties
Globularity: 0.0653573	Sterimol/B1: 2.92368	Sterimol/B2: 4.144	Sterimol/B3: 4.35387
Sterimol/B4: 5.32771	Sterimol/L: 17.677

Surface and Volume Properties
Accessible surface: 578.949	Positive charged surface: 333.483	Negative charged surface: 245.466	Volume: 304.375
Hydrophobic surface: 418.808	Hydrophilic surface: 160.141

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.