MMsINC Database Search


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MMsINC code: MMs03198117

Type: Neutral
Formula: C₁₈H₂₀FN₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(C)c([N+](=O)[O-])cc1F)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.294 kcal/mol

Physical Properties
Molecular Weight: 393.439 g/mol	logS: -4.88863	SlogP: 2.86164	Reactive groups: 0

Topological Properties
Globularity: 0.0605712	Sterimol/B1: 3.43576	Sterimol/B2: 3.5914	Sterimol/B3: 3.68009
Sterimol/B4: 5.33899	Sterimol/L: 19.4484

Surface and Volume Properties
Accessible surface: 613.502	Positive charged surface: 329.131	Negative charged surface: 284.371	Volume: 340.625
Hydrophobic surface: 477.815	Hydrophilic surface: 135.687

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