MMsINC Database Search


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MMsINC code: MMs01705083

Type: Neutral
Formula: C₂₁H₁₉NO₄S

SMILES:

s1c(nc(C)c1C(OCC(=O)c1ccc(OCC)cc1)=O)-c1ccccc1

InChI:

InChI=1/C21H19NO4S/c1-3-25-17-11-9-15(10-12-17)18(23)13-26-21(24)19-14(2)22-20(27-19)16-7-5-4-6-8-16/h4-12H,3,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4397 kcal/mol

Physical Properties
Molecular Weight: 381.452 g/mol	logS: -6.26505	SlogP: 4.55692	Reactive groups: 0

Topological Properties
Globularity: 0.00379758	Sterimol/B1: 2.37602	Sterimol/B2: 2.51241	Sterimol/B3: 5.16291
Sterimol/B4: 5.33321	Sterimol/L: 22.7666

Surface and Volume Properties
Accessible surface: 680.627	Positive charged surface: 391.247	Negative charged surface: 289.38	Volume: 357.5
Hydrophobic surface: 567.401	Hydrophilic surface: 113.226

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.