MMsINC Database Search


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MMsINC code: MMs01988205

Type: Neutral
Formula: C₂₀H₁₇NO₄S

SMILES:

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

InChI:

InChI=1/C20H17NO4S/c1-13-18(26-19(21-13)15-6-4-3-5-7-15)20(23)25-12-17(22)14-8-10-16(24-2)11-9-14/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6665 kcal/mol

Physical Properties
Molecular Weight: 367.425 g/mol	logS: -5.93784	SlogP: 4.16682	Reactive groups: 0

Topological Properties
Globularity: 0.00352323	Sterimol/B1: 2.04199	Sterimol/B2: 2.37577	Sterimol/B3: 2.51202
Sterimol/B4: 8.45991	Sterimol/L: 21.8336

Surface and Volume Properties
Accessible surface: 649.05	Positive charged surface: 381.886	Negative charged surface: 267.164	Volume: 338.875
Hydrophobic surface: 556.131	Hydrophilic surface: 92.919

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.