MMsINC Database Search


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MMsINC code: MMs00187145

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₄S

SMILES:

Clc1cc(Cl)c(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7337 kcal/mol

Physical Properties
Molecular Weight: 429.324 g/mol	logS: -4.97253	SlogP: 3.2107	Reactive groups: 0

Topological Properties
Globularity: 0.0699472	Sterimol/B1: 2.45572	Sterimol/B2: 3.80326	Sterimol/B3: 4.05986
Sterimol/B4: 9.60921	Sterimol/L: 15.9846

Surface and Volume Properties
Accessible surface: 640.502	Positive charged surface: 344.902	Negative charged surface: 295.599	Volume: 354.5
Hydrophobic surface: 537.778	Hydrophilic surface: 102.724

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.