MMsINC Database Search


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MMsINC code: MMs01266785

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₄S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1C(=O)Nc1cc(ccc1)C#N

InChI:

InChI=1/C22H18ClN3O4S/c1-2-30-18-8-6-16(7-9-18)26-31(28,29)19-10-11-21(23)20(13-19)22(27)25-17-5-3-4-15(12-17)14-24/h3-13,26H,2H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9454 kcal/mol

Physical Properties
Molecular Weight: 455.922 g/mol	logS: -6.47952	SlogP: 4.66348	Reactive groups: 0

Topological Properties
Globularity: 0.0823402	Sterimol/B1: 3.929	Sterimol/B2: 3.96936	Sterimol/B3: 5.52831
Sterimol/B4: 8.04551	Sterimol/L: 19.9452

Surface and Volume Properties
Accessible surface: 711.162	Positive charged surface: 365.44	Negative charged surface: 345.722	Volume: 397.5
Hydrophobic surface: 493.128	Hydrophilic surface: 218.034

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.