MMsINC Database Search


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MMsINC code: MMs02584675

Type: Neutral
Formula: C₁₆H₁₃ClF₃NO₂S₂

SMILES:

Clc1cc(ccc1)C1SCCN1S(=O)(=O)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H13ClF3NO2S2/c17-13-5-1-3-11(9-13)15-21(7-8-24-15)25(22,23)14-6-2-4-12(10-14)16(18,19)20/h1-6,9-10,15H,7-8H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0192 kcal/mol

Physical Properties
Molecular Weight: 407.864 g/mol	logS: -5.87863	SlogP: 5.2021	Reactive groups: 0

Topological Properties
Globularity: 0.151799	Sterimol/B1: 2.78341	Sterimol/B2: 4.15129	Sterimol/B3: 4.88838
Sterimol/B4: 7.5604	Sterimol/L: 14.1376

Surface and Volume Properties
Accessible surface: 566.261	Positive charged surface: 213.177	Negative charged surface: 353.084	Volume: 318.625
Hydrophobic surface: 381.764	Hydrophilic surface: 184.497

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.