MMsINC Database Search


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MMsINC code: MMs00563440

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O₄S

SMILES:

Clc1cc(Cl)c(S(=O)(=O)N2CCCC2=O)cc1C(=O)Nc1ccccc1

InChI:

InChI=1/C17H14Cl2N2O4S/c18-13-10-14(19)15(26(24,25)21-8-4-7-16(21)22)9-12(13)17(23)20-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2467 kcal/mol

Physical Properties
Molecular Weight: 413.281 g/mol	logS: -5.37517	SlogP: 3.5568	Reactive groups: 0

Topological Properties
Globularity: 0.0517202	Sterimol/B1: 3.51812	Sterimol/B2: 3.5548	Sterimol/B3: 4.53065
Sterimol/B4: 6.78882	Sterimol/L: 17.027

Surface and Volume Properties
Accessible surface: 591.646	Positive charged surface: 281.9	Negative charged surface: 309.746	Volume: 329.375
Hydrophobic surface: 483.507	Hydrophilic surface: 108.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.