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MMsINC code: MMs01774810

Type: Ionized
Formula: C₁₆H₁₆NO₄S₃-

SMILES:

S1\C(=C\c2ccccc2OC)\C(=O)N(C(CCSC)C(=O)[O-])C1=S

InChI:

InChI=1/C16H17NO4S3/c1-21-12-6-4-3-5-10(12)9-13-14(18)17(16(22)24-13)11(15(19)20)7-8-23-2/h3-6,9,11H,7-8H2,1-2H3,(H,19,20)/p-1/b13-9+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1423 kcal/mol

Physical Properties
Molecular Weight: 382.505 g/mol	logS: -5.73827	SlogP: 1.768	Reactive groups: 0

Topological Properties
Globularity: 0.160459	Sterimol/B1: 3.94395	Sterimol/B2: 4.08481	Sterimol/B3: 5.15129
Sterimol/B4: 7.93387	Sterimol/L: 13.1903

Surface and Volume Properties
Accessible surface: 616.415	Positive charged surface: 309.021	Negative charged surface: 307.394	Volume: 333.125
Hydrophobic surface: 380.555	Hydrophilic surface: 235.86

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01774809
IBS-ZINC01786473