MMsINC Database Search


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MMsINC code: MMs01603649

Type: Neutral
Formula: C₁₄H₁₃ClFNO₂S

SMILES:

Clc1cc(F)ccc1NS(=O)(=O)c1ccc(cc1)CC

InChI:

InChI=1/C14H13ClFNO2S/c1-2-10-3-6-12(7-4-10)20(18,19)17-14-8-5-11(16)9-13(14)15/h3-9,17H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.798 kcal/mol

Physical Properties
Molecular Weight: 313.78 g/mol	logS: -5.06513	SlogP: 3.84227	Reactive groups: 0

Topological Properties
Globularity: 0.154149	Sterimol/B1: 3.8618	Sterimol/B2: 4.05791	Sterimol/B3: 5.01581
Sterimol/B4: 6.15963	Sterimol/L: 13.0502

Surface and Volume Properties
Accessible surface: 500.864	Positive charged surface: 226.648	Negative charged surface: 274.217	Volume: 264.625
Hydrophobic surface: 400.664	Hydrophilic surface: 100.2

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.