MMsINC Database Search


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MMsINC code: MMs01381609

Type: Neutral
Formula: C₁₉H₂₀ClNO₃S

SMILES:

Clc1ccc(SCCC(OCC(=O)Nc2cc(C)c(cc2)C)=O)cc1

InChI:

InChI=1/C19H20ClNO3S/c1-13-3-6-16(11-14(13)2)21-18(22)12-24-19(23)9-10-25-17-7-4-15(20)5-8-17/h3-8,11H,9-10,12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5899 kcal/mol

Physical Properties
Molecular Weight: 377.892 g/mol	logS: -6.37493	SlogP: 4.62094	Reactive groups: 1

Topological Properties
Globularity: 0.00956323	Sterimol/B1: 2.6497	Sterimol/B2: 2.70362	Sterimol/B3: 2.98062
Sterimol/B4: 5.14071	Sterimol/L: 23.0874

Surface and Volume Properties
Accessible surface: 677.866	Positive charged surface: 360.129	Negative charged surface: 317.737	Volume: 348.75
Hydrophobic surface: 555.474	Hydrophilic surface: 122.392

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.