MMsINC Database Search


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MMsINC code: MMs02909886

Type: Neutral
Formula: C₁₅H₉ClF₃N₃O₇S₂

SMILES:

Clc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)CSc1ccc([N+](=O)[O-])cc1[
N+](=O)[O-]

InChI:

InChI=1/C15H9ClF3N3O7S2/c16-10-3-2-9(31(28,29)15(17,18)19)6-11(10)20-14(23)7-30-13-4-1-8(21(24)25)5-12(13)22(26)27/h1-6H,7H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.032 kcal/mol

Physical Properties
Molecular Weight: 499.83 g/mol	logS: -7.9971	SlogP: 4.6006	Reactive groups: 0

Topological Properties
Globularity: 0.0176	Sterimol/B1: 3.20055	Sterimol/B2: 3.481	Sterimol/B3: 4.75467
Sterimol/B4: 6.72764	Sterimol/L: 18.6728

Surface and Volume Properties
Accessible surface: 644.531	Positive charged surface: 172.062	Negative charged surface: 472.469	Volume: 344.375
Hydrophobic surface: 277.654	Hydrophilic surface: 366.877

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.