MMsINC Database Search


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MMsINC code: MMs00363788

Type: Neutral
Formula: C₂₁H₂₀O₄S

SMILES:

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

InChI:

InChI=1/C21H20O4S/c1-21(2,3)25-19(22)13-24-15-10-8-14(9-11-15)12-18-20(23)16-6-4-5-7-17(16)26-18/h4-12H,13H2,1-3H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.517 kcal/mol

Physical Properties
Molecular Weight: 368.453 g/mol	logS: -6.04377	SlogP: 4.7366	Reactive groups: 1

Topological Properties
Globularity: 0.0263097	Sterimol/B1: 1.969	Sterimol/B2: 4.44332	Sterimol/B3: 4.70421
Sterimol/B4: 6.38775	Sterimol/L: 19.435

Surface and Volume Properties
Accessible surface: 646.624	Positive charged surface: 372.457	Negative charged surface: 274.167	Volume: 348.125
Hydrophobic surface: 497.996	Hydrophilic surface: 148.628

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.