MMsINC Database Search


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MMsINC code: MMs01517533

Type: Neutral
Formula: C₁₄H₁₃ClFNO₂S

SMILES:

Clc1cc(F)c(NS(=O)(=O)c2cc(C)c(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1627 kcal/mol

Physical Properties
Molecular Weight: 313.78 g/mol	logS: -5.02383	SlogP: 3.89674	Reactive groups: 0

Topological Properties
Globularity: 0.212108	Sterimol/B1: 3.16895	Sterimol/B2: 4.85487	Sterimol/B3: 5.14878
Sterimol/B4: 6.13694	Sterimol/L: 12.3264

Surface and Volume Properties
Accessible surface: 493.284	Positive charged surface: 214.35	Negative charged surface: 278.934	Volume: 262.875
Hydrophobic surface: 412.645	Hydrophilic surface: 80.639

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.