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MMsINC code: MMs01778245

Type: Neutral
Formula: C₁₆H₁₇NO₅S₃

SMILES:

S1\C(=C\c2cc(OC)c(O)cc2)\C(=O)N(C(CCSC)C(O)=O)C1=S

InChI:

InChI=1/C16H17NO5S3/c1-22-12-7-9(3-4-11(12)18)8-13-14(19)17(16(23)25-13)10(15(20)21)5-6-24-2/h3-4,7-8,10,18H,5-6H2,1-2H3,(H,20,21)/b13-8+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.553 kcal/mol

Physical Properties
Molecular Weight: 399.512 g/mol	logS: -5.11587	SlogP: 2.8083	Reactive groups: 0

Topological Properties
Globularity: 0.142184	Sterimol/B1: 4.73224	Sterimol/B2: 4.75151	Sterimol/B3: 4.89824
Sterimol/B4: 6.77648	Sterimol/L: 14.3349

Surface and Volume Properties
Accessible surface: 624.43	Positive charged surface: 341.918	Negative charged surface: 282.512	Volume: 334.875
Hydrophobic surface: 342.917	Hydrophilic surface: 281.513

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01778246
IBS-ZINC01833463