MMsINC Database Search


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MMsINC code: MMs01496749

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₄S

SMILES:

Clc1cc(Cl)c(S(=O)(=O)Nc2cc(ccc2)C)cc1C(=O)N1CCOCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.227 kcal/mol

Physical Properties
Molecular Weight: 429.324 g/mol	logS: -5.32084	SlogP: 3.57502	Reactive groups: 0

Topological Properties
Globularity: 0.120368	Sterimol/B1: 2.57931	Sterimol/B2: 3.71397	Sterimol/B3: 5.76244
Sterimol/B4: 7.82834	Sterimol/L: 16.2323

Surface and Volume Properties
Accessible surface: 619.649	Positive charged surface: 329.626	Negative charged surface: 290.023	Volume: 355.75
Hydrophobic surface: 509.209	Hydrophilic surface: 110.44

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.