MMsINC Database Search


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MMsINC code: MMs01266598

Type: Neutral
Formula: C₁₆H₁₁Cl₄N₃O₂S

SMILES:

Clc1c(S(=O)(=O)Nc2n(nc(c2)C)-c2cc(Cl)c(Cl)cc2)cccc1Cl

InChI:

InChI=1/C16H11Cl4N3O2S/c1-9-7-15(23(21-9)10-5-6-11(17)13(19)8-10)22-26(24,25)14-4-2-3-12(18)16(14)20/h2-8,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9187 kcal/mol

Physical Properties
Molecular Weight: 451.161 g/mol	logS: -6.76244	SlogP: 5.59512	Reactive groups: 0

Topological Properties
Globularity: 0.131194	Sterimol/B1: 2.25385	Sterimol/B2: 3.80635	Sterimol/B3: 5.24568
Sterimol/B4: 9.58604	Sterimol/L: 15.158

Surface and Volume Properties
Accessible surface: 599.383	Positive charged surface: 195.303	Negative charged surface: 404.08	Volume: 344.75
Hydrophobic surface: 519.664	Hydrophilic surface: 79.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.