MMsINC Database Search


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MMsINC code: MMs03183411

Type: Neutral
Formula: C₁₈H₂₀FN₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1C)c1ccc([N+](=O)[O-])cc1F)c1ccc(cc1)C

InChI:

InChI=1/C18H20FN3O4S/c1-13-3-6-16(7-4-13)27(25,26)21-10-9-20(12-14(21)2)18-8-5-15(22(23)24)11-17(18)19/h3-8,11,14H,9-10,12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.506 kcal/mol

Physical Properties
Molecular Weight: 393.439 g/mol	logS: -5.05537	SlogP: 2.94172	Reactive groups: 0

Topological Properties
Globularity: 0.0735561	Sterimol/B1: 2.52466	Sterimol/B2: 3.22669	Sterimol/B3: 4.85163
Sterimol/B4: 5.87359	Sterimol/L: 19.3798

Surface and Volume Properties
Accessible surface: 601.773	Positive charged surface: 308.084	Negative charged surface: 293.69	Volume: 339.375
Hydrophobic surface: 450.007	Hydrophilic surface: 151.766

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.