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MMsINC code: MMs01893826

Type: Ionized
Formula: C₁₅H₁₄NO₄S₃-

SMILES:

S1\C(=C/c2ccc(O)cc2)\C(=O)N(C(CCSC)C(=O)[O-])C1=S

InChI:

InChI=1/C15H15NO4S3/c1-22-7-6-11(14(19)20)16-13(18)12(23-15(16)21)8-9-2-4-10(17)5-3-9/h2-5,8,11,17H,6-7H2,1H3,(H,19,20)/p-1/b12-8+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9835 kcal/mol

Physical Properties
Molecular Weight: 368.478 g/mol	logS: -5.32594	SlogP: 1.465	Reactive groups: 0

Topological Properties
Globularity: 0.127515	Sterimol/B1: 2.43928	Sterimol/B2: 3.78283	Sterimol/B3: 4.3162
Sterimol/B4: 9.08777	Sterimol/L: 13.6819

Surface and Volume Properties
Accessible surface: 575.276	Positive charged surface: 249.121	Negative charged surface: 326.155	Volume: 314.75
Hydrophobic surface: 294.005	Hydrophilic surface: 281.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01893825
IBS-ZINC04792808