MMsINC Database Search


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MMsINC code: MMs00363792

Type: Neutral
Formula: C₂₁H₁₉NO₄S

SMILES:

S\1c2c(cccc2)C(=O)/C/1=C/c1ccc(OCC(=O)N2CCOCC2)cc1

InChI:

InChI=1/C21H19NO4S/c23-20(22-9-11-25-12-10-22)14-26-16-7-5-15(6-8-16)13-19-21(24)17-3-1-2-4-18(17)27-19/h1-8,13H,9-12,14H2/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.163 kcal/mol

Physical Properties
Molecular Weight: 381.452 g/mol	logS: -5.01203	SlogP: 3.2537	Reactive groups: 1

Topological Properties
Globularity: 0.0312307	Sterimol/B1: 2.42899	Sterimol/B2: 2.45795	Sterimol/B3: 4.36006
Sterimol/B4: 8.53809	Sterimol/L: 19.4822

Surface and Volume Properties
Accessible surface: 642.599	Positive charged surface: 402.386	Negative charged surface: 240.213	Volume: 351.5
Hydrophobic surface: 523.984	Hydrophilic surface: 118.615

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.