MMsINC Database Search


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MMsINC code: MMs01452918

Type: Neutral
Formula: C₂₃H₁₈ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CC=C)c2ccccc2)cc1C(=O)Nc1cc(ccc1)C#N

InChI:

InChI=1/C23H18ClN3O3S/c1-2-13-27(19-9-4-3-5-10-19)31(29,30)20-11-12-22(24)21(15-20)23(28)26-18-8-6-7-17(14-18)16-25/h2-12,14-15H,1,13H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.396 kcal/mol

Physical Properties
Molecular Weight: 451.934 g/mol	logS: -6.67374	SlogP: 4.84528	Reactive groups: 0

Topological Properties
Globularity: 0.0913006	Sterimol/B1: 2.27672	Sterimol/B2: 4.69656	Sterimol/B3: 5.20037
Sterimol/B4: 8.44451	Sterimol/L: 17.93

Surface and Volume Properties
Accessible surface: 665.2	Positive charged surface: 307.546	Negative charged surface: 357.655	Volume: 399.375
Hydrophobic surface: 476.877	Hydrophilic surface: 188.323

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: 0

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Ions/Tautomers related molecules: no related molecules available.