MMsINC Database Search


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MMsINC code: MMs01310736

Type: Neutral
Formula: C₂₀H₁₇NO₄S

SMILES:

s1c(ccc1NC(=O)c1cc(Oc2ccccc2)ccc1)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8686 kcal/mol

Physical Properties
Molecular Weight: 367.425 g/mol	logS: -5.96445	SlogP: 4.9694	Reactive groups: 0

Topological Properties
Globularity: 0.0365089	Sterimol/B1: 2.16873	Sterimol/B2: 2.78544	Sterimol/B3: 4.6864
Sterimol/B4: 8.99233	Sterimol/L: 16.9896

Surface and Volume Properties
Accessible surface: 654.951	Positive charged surface: 362.368	Negative charged surface: 292.583	Volume: 340
Hydrophobic surface: 550.786	Hydrophilic surface: 104.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.