MMsINC Database Search


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MMsINC code: MMs02384278

Type: Neutral
Formula: C₂₂H₁₆Cl₂N₂O₂S

SMILES:

Clc1ccc(SCC(=O)Nc2c3cc(OC)ccc3nc3c2ccc(Cl)c3)cc1

InChI:

InChI=1/C22H16Cl2N2O2S/c1-28-15-5-9-19-18(11-15)22(17-8-4-14(24)10-20(17)25-19)26-21(27)12-29-16-6-2-13(23)3-7-16/h2-11H,12H2,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.966 kcal/mol

Physical Properties
Molecular Weight: 443.354 g/mol	logS: -8.35689	SlogP: 6.4342	Reactive groups: 0

Topological Properties
Globularity: 0.0447471	Sterimol/B1: 2.47307	Sterimol/B2: 3.66686	Sterimol/B3: 4.0393
Sterimol/B4: 13.2543	Sterimol/L: 18.1783

Surface and Volume Properties
Accessible surface: 692.805	Positive charged surface: 319.63	Negative charged surface: 365.36	Volume: 385
Hydrophobic surface: 586.927	Hydrophilic surface: 105.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.