MMsINC Database Search


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MMsINC code: MMs01280909

Type: Neutral
Formula: C₁₃H₁₁ClFNO₂S

SMILES:

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

InChI:

InChI=1/C13H11ClFNO2S/c1-9-2-7-13(12(14)8-9)16-19(17,18)11-5-3-10(15)4-6-11/h2-8,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6919 kcal/mol

Physical Properties
Molecular Weight: 299.753 g/mol	logS: -4.54991	SlogP: 3.58832	Reactive groups: 0

Topological Properties
Globularity: 0.196806	Sterimol/B1: 3.49754	Sterimol/B2: 4.34514	Sterimol/B3: 4.44362
Sterimol/B4: 5.89306	Sterimol/L: 12.544

Surface and Volume Properties
Accessible surface: 469.827	Positive charged surface: 200.737	Negative charged surface: 269.09	Volume: 248.25
Hydrophobic surface: 393.522	Hydrophilic surface: 76.305

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.