MMsINC Database Search


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MMsINC code: MMs00165580

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₄S

SMILES:

Clc1cc(Cl)c(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1C

InChI:

InChI=1/C18H18Cl2N2O4S/c1-12-4-2-3-5-16(12)21-18(23)13-10-17(15(20)11-14(13)19)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)=104.905 kcal/mol

Physical Properties
Molecular Weight: 429.324 g/mol	logS: -5.18896	SlogP: 3.57502	Reactive groups: 0

Topological Properties
Globularity: 0.0658102	Sterimol/B1: 2.36073	Sterimol/B2: 2.77981	Sterimol/B3: 5.06303
Sterimol/B4: 8.43074	Sterimol/L: 17.5746

Surface and Volume Properties
Accessible surface: 621.687	Positive charged surface: 336.201	Negative charged surface: 285.486	Volume: 354.75
Hydrophobic surface: 537.212	Hydrophilic surface: 84.475

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.