MMsINC Database Search


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MMsINC code: MMs02751189

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₄S

SMILES:

Clc1c(S(=O)(=O)N2CCOCC2)cc(cc1Cl)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C18H18Cl2N2O4S/c1-12-2-4-14(5-3-12)21-18(23)13-10-15(19)17(20)16(11-13)27(24,25)22-6-8-26-9-7-22/h2-5,10-11H,6-9H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1762 kcal/mol

Physical Properties
Molecular Weight: 429.324 g/mol	logS: -5.50241	SlogP: 3.57502	Reactive groups: 0

Topological Properties
Globularity: 0.0405941	Sterimol/B1: 3.17251	Sterimol/B2: 3.27207	Sterimol/B3: 4.29472
Sterimol/B4: 7.67485	Sterimol/L: 19.1709

Surface and Volume Properties
Accessible surface: 632.084	Positive charged surface: 342.968	Negative charged surface: 289.116	Volume: 355
Hydrophobic surface: 529.887	Hydrophilic surface: 102.197

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.