MMsINC Database Search


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MMsINC code: MMs03964170

Type: Neutral
Formula: C₁₈H₂₁FN₂O₄S₂

SMILES:

S(=O)(=O)(N1CC(CCC1)C)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1

InChI:

InChI=1/C18H21FN2O4S2/c1-14-3-2-12-21(13-14)27(24,25)18-10-6-16(7-11-18)20-26(22,23)17-8-4-15(19)5-9-17/h4-11,14,20H,2-3,12-13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2665 kcal/mol

Physical Properties
Molecular Weight: 412.506 g/mol	logS: -4.21118	SlogP: 3.0471	Reactive groups: 0

Topological Properties
Globularity: 0.0969721	Sterimol/B1: 2.38915	Sterimol/B2: 4.61691	Sterimol/B3: 4.91454
Sterimol/B4: 6.10105	Sterimol/L: 16.961

Surface and Volume Properties
Accessible surface: 624.678	Positive charged surface: 346.239	Negative charged surface: 278.439	Volume: 353.25
Hydrophobic surface: 468.257	Hydrophilic surface: 156.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.