MMsINC Database Search


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MMsINC code: MMs03299252

Type: Neutral
Formula: C₁₆H₁₅FN₂O₄S

SMILES:

S(=O)(=O)(N1c2c(cc(F)cc2)CCC1C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H15FN2O4S/c1-11-6-7-12-10-13(17)8-9-14(12)18(11)24(22,23)16-5-3-2-4-15(16)19(20)21/h2-5,8-11H,6-7H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0689 kcal/mol

Physical Properties
Molecular Weight: 350.37 g/mol	logS: -4.92036	SlogP: 3.26387	Reactive groups: 0

Topological Properties
Globularity: 0.219794	Sterimol/B1: 2.65809	Sterimol/B2: 2.69743	Sterimol/B3: 5.94895
Sterimol/B4: 7.2472	Sterimol/L: 12.8532

Surface and Volume Properties
Accessible surface: 503.042	Positive charged surface: 242.237	Negative charged surface: 260.804	Volume: 288.5
Hydrophobic surface: 379.465	Hydrophilic surface: 123.577

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.