MMsINC Database Search


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MMsINC code: MMs01198930

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂S

SMILES:

ClC(C(=O)Nc1ccc(cc1)C1SCC(=O)N1c1ccccc1C)C

InChI:

InChI=1/C19H19ClN2O2S/c1-12-5-3-4-6-16(12)22-17(23)11-25-19(22)14-7-9-15(10-8-14)21-18(24)13(2)20/h3-10,13,19H,11H2,1-2H3,(H,21,24)/t13-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.685 kcal/mol

Physical Properties
Molecular Weight: 374.892 g/mol	logS: -5.72538	SlogP: 4.85482	Reactive groups: 0

Topological Properties
Globularity: 0.13413	Sterimol/B1: 2.31163	Sterimol/B2: 4.26746	Sterimol/B3: 5.83593
Sterimol/B4: 6.79177	Sterimol/L: 15.3712

Surface and Volume Properties
Accessible surface: 606.371	Positive charged surface: 321.457	Negative charged surface: 284.914	Volume: 343.875
Hydrophobic surface: 412.293	Hydrophilic surface: 194.078

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.