MMsINC Database Search


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MMsINC code: MMs01666382

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₄S

SMILES:

Clc1cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2)ccc1C#N

InChI:

InChI=1/C18H16ClN3O4S/c19-17-11-15(5-4-14(17)12-20)21-18(23)13-2-1-3-16(10-13)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)=85.5729 kcal/mol

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

Topological Properties
Globularity: 0.0310014	Sterimol/B1: 2.45087	Sterimol/B2: 2.79481	Sterimol/B3: 4.61745
Sterimol/B4: 8.11415	Sterimol/L: 18.9863

Surface and Volume Properties
Accessible surface: 625.344	Positive charged surface: 330.129	Negative charged surface: 295.215	Volume: 342.25
Hydrophobic surface: 449.264	Hydrophilic surface: 176.08

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.