MMsINC Database Search


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MMsINC code: MMs01693300

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)Nc1cc(ccc1)C#N

InChI:

InChI=1/C18H16ClN3O4S/c19-16-5-4-14(18(23)21-15-3-1-2-13(10-15)12-20)11-17(16)27(24,25)22-6-8-26-9-7-22/h1-5,10-11H,6-9H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7211 kcal/mol

Physical Properties
Molecular Weight: 405.862 g/mol	logS: -4.64513	SlogP: 2.48488	Reactive groups: 0

Topological Properties
Globularity: 0.0535587	Sterimol/B1: 2.2948	Sterimol/B2: 4.96656	Sterimol/B3: 5.3987
Sterimol/B4: 5.58149	Sterimol/L: 18.1084

Surface and Volume Properties
Accessible surface: 610.216	Positive charged surface: 335.456	Negative charged surface: 274.76	Volume: 342.25
Hydrophobic surface: 431.056	Hydrophilic surface: 179.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.