MMsINC Database Search


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MMsINC code: MMs02909864

Type: Neutral
Formula: C₁₆H₉ClF₆N₂O₇S₂

SMILES:

Clc1ccc(cc1NC(=O)CS(=O)(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=
O)[O-])C(F)(F)F

InChI:

InChI=1/C16H9ClF6N2O7S2/c17-10-3-1-8(15(18,19)20)5-11(10)24-14(26)7-33(29,30)13-4-2-9(6-12(13)25(27)28)34(31,32)16(21,22)23/h1-6H,7H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.386 kcal/mol

Physical Properties
Molecular Weight: 554.828 g/mol	logS: -7.38271	SlogP: 4.7043	Reactive groups: 0

Topological Properties
Globularity: 0.0332741	Sterimol/B1: 3.82826	Sterimol/B2: 3.88852	Sterimol/B3: 4.80053
Sterimol/B4: 5.14883	Sterimol/L: 19.7445

Surface and Volume Properties
Accessible surface: 670.288	Positive charged surface: 154.276	Negative charged surface: 516.012	Volume: 365.25
Hydrophobic surface: 269.534	Hydrophilic surface: 400.754

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.