MMsINC Database Search


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MMsINC code: MMs00678019

Type: Neutral
Formula: C₂₂H₂₁NO₄S

SMILES:

s1cc(-c2ccc(OC)cc2)c(C(OCC)=O)c1NC(=O)c1ccccc1C

InChI:

InChI=1/C22H21NO4S/c1-4-27-22(25)19-18(15-9-11-16(26-3)12-10-15)13-28-21(19)23-20(24)17-8-6-5-7-14(17)2/h5-13H,4H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.124 kcal/mol

Physical Properties
Molecular Weight: 395.479 g/mol	logS: -6.9795	SlogP: 5.16112	Reactive groups: 0

Topological Properties
Globularity: 0.0469195	Sterimol/B1: 2.13066	Sterimol/B2: 2.50826	Sterimol/B3: 4.96925
Sterimol/B4: 9.12923	Sterimol/L: 19.2883

Surface and Volume Properties
Accessible surface: 679.289	Positive charged surface: 403.651	Negative charged surface: 275.638	Volume: 372.5
Hydrophobic surface: 600.094	Hydrophilic surface: 79.195

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.