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MMsINC code: MMs00872940

Type: Neutral
Formula: C₂₀H₁₇NO₄S

SMILES:

s1cc(-c2ccc(OC)cc2)c(C(O)=O)c1NC(=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9216 kcal/mol

Physical Properties
Molecular Weight: 367.425 g/mol	logS: -6.23996	SlogP: 4.68262	Reactive groups: 0

Topological Properties
Globularity: 0.0166447	Sterimol/B1: 2.87523	Sterimol/B2: 3.00205	Sterimol/B3: 3.11417
Sterimol/B4: 6.17446	Sterimol/L: 20.2871

Surface and Volume Properties
Accessible surface: 621.173	Positive charged surface: 342.283	Negative charged surface: 278.891	Volume: 338
Hydrophobic surface: 501.469	Hydrophilic surface: 119.704

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00872941
CHEMDIV-ZINC02278397