MMsINC Database Search


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MMsINC code: MMs03180396

Type: Neutral
Formula: C₁₇H₁₈FN₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc(F)cc1[N+](=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C17H18FN3O4S/c1-13-2-5-15(6-3-13)26(24,25)20-10-8-19(9-11-20)16-7-4-14(18)12-17(16)21(22)23/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.555 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -4.72816	SlogP: 2.55322	Reactive groups: 0

Topological Properties
Globularity: 0.0764522	Sterimol/B1: 3.55491	Sterimol/B2: 3.75629	Sterimol/B3: 4.19873
Sterimol/B4: 5.74762	Sterimol/L: 18.3432

Surface and Volume Properties
Accessible surface: 581.558	Positive charged surface: 302.924	Negative charged surface: 278.634	Volume: 324.375
Hydrophobic surface: 453.177	Hydrophilic surface: 128.381

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.