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MMsINC code: MMs01817674

Type: Neutral
Formula: C₂₀H₁₇NO₅S₂

SMILES:

S1\C(=C/c2cc(OC)ccc2OC)\C(=O)N(C(C(O)=O)c2ccccc2)C1=S

InChI:

InChI=1/C20H17NO5S2/c1-25-14-8-9-15(26-2)13(10-14)11-16-18(22)21(20(27)28-16)17(19(23)24)12-6-4-3-5-7-12/h3-11,17H,1-2H3,(H,23,24)/b16-11-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.721 kcal/mol

Physical Properties
Molecular Weight: 415.49 g/mol	logS: -6.10245	SlogP: 3.8264	Reactive groups: 0

Topological Properties
Globularity: 0.0753017	Sterimol/B1: 2.9605	Sterimol/B2: 3.18593	Sterimol/B3: 5.50592
Sterimol/B4: 8.79473	Sterimol/L: 16.9101

Surface and Volume Properties
Accessible surface: 642.369	Positive charged surface: 366.85	Negative charged surface: 275.52	Volume: 358.625
Hydrophobic surface: 441.016	Hydrophilic surface: 201.353

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01817675
IBS-ZINC02261234