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MMsINC code: MMs01696626

Type: Neutral
Formula: C₂₀H₁₇NO₄S

SMILES:

S\1\C(=C/c2ccc(OC)cc2)\C(=O)N/C/1=C/C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H17NO4S/c1-24-15-7-3-13(4-8-15)11-18-20(23)21-19(26-18)12-17(22)14-5-9-16(25-2)10-6-14/h3-12H,1-2H3,(H,21,23)/b18-11-,19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.079 kcal/mol

Physical Properties
Molecular Weight: 367.425 g/mol	logS: -5.47473	SlogP: 3.632	Reactive groups: 1

Topological Properties
Globularity: 0.00631129	Sterimol/B1: 2.43128	Sterimol/B2: 2.54054	Sterimol/B3: 2.96163
Sterimol/B4: 8.23095	Sterimol/L: 20.4672

Surface and Volume Properties
Accessible surface: 634.189	Positive charged surface: 384.389	Negative charged surface: 249.8	Volume: 336.75
Hydrophobic surface: 485.953	Hydrophilic surface: 148.236

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01696627
ENAMINE-ZINC06786510