MMsINC Database Search


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MMsINC code: MMs00161838

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₄S

SMILES:

Clc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1

InChI:

InChI=1/C18H18Cl2N2O4S/c19-14-1-5-16(6-2-14)26-13-18(23)21-9-11-22(12-10-21)27(24,25)17-7-3-15(20)4-8-17/h1-8H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.099 kcal/mol

Physical Properties
Molecular Weight: 429.324 g/mol	logS: -4.82716	SlogP: 2.9053	Reactive groups: 0

Topological Properties
Globularity: 0.0638509	Sterimol/B1: 3.10398	Sterimol/B2: 4.40673	Sterimol/B3: 5.36041
Sterimol/B4: 5.59282	Sterimol/L: 19.8665

Surface and Volume Properties
Accessible surface: 652.088	Positive charged surface: 309.511	Negative charged surface: 342.577	Volume: 356.875
Hydrophobic surface: 558.661	Hydrophilic surface: 93.427

Pharmacophoric Properties
Hydrogen bond donors: 0	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.