MMsINC Database Search


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MMsINC code: MMs02032614

Type: Neutral
Formula: C₁₄H₁₂F₃NO₄S₂

SMILES:

S(=O)(=O)(C)c1cc(S(=O)(=O)Nc2cc(ccc2)C(F)(F)F)ccc1

InChI:

InChI=1/C14H12F3NO4S2/c1-23(19,20)12-6-3-7-13(9-12)24(21,22)18-11-5-2-4-10(8-11)14(15,16)17/h2-9,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4589 kcal/mol

Physical Properties
Molecular Weight: 379.379 g/mol	logS: -4.24396	SlogP: 3.2212	Reactive groups: 0

Topological Properties
Globularity: 0.263708	Sterimol/B1: 2.50808	Sterimol/B2: 3.7474	Sterimol/B3: 5.05252
Sterimol/B4: 7.54977	Sterimol/L: 13.139

Surface and Volume Properties
Accessible surface: 525.653	Positive charged surface: 208.045	Negative charged surface: 317.608	Volume: 287.625
Hydrophobic surface: 285.217	Hydrophilic surface: 240.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.