MMsINC Database Search


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MMsINC code: MMs00257404

Type: Ionized
Formula: C₁₆H₁₆NO₄S₂-

SMILES:

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

InChI:

InChI=1/C16H17NO4S2/c1-3-6-11(15(19)20)17-14(18)13(23-16(17)22)9-10-7-4-5-8-12(10)21-2/h4-5,7-9,11H,3,6H2,1-2H3,(H,19,20)/p-1/b13-9-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9547 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -5.58882	SlogP: 1.815	Reactive groups: 0

Topological Properties
Globularity: 0.0597911	Sterimol/B1: 2.75044	Sterimol/B2: 4.30687	Sterimol/B3: 4.42707
Sterimol/B4: 7.80463	Sterimol/L: 15.0402

Surface and Volume Properties
Accessible surface: 583.799	Positive charged surface: 314.708	Negative charged surface: 269.09	Volume: 315
Hydrophobic surface: 365.33	Hydrophilic surface: 218.469

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:

MMs00257403
ASINEX-ZINC01786440