MMsINC Database Search


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MMsINC code: MMs01942232

Type: Ionized
Formula: C₁₅H₁₄NO₅S₂-

SMILES:

S1\C(=C/c2cc(O)c(O)cc2)\C(=O)N(C(C(C)C)C(=O)[O-])C1=S

InChI:

InChI=1/C15H15NO5S2/c1-7(2)12(14(20)21)16-13(19)11(23-15(16)22)6-8-3-4-9(17)10(18)5-8/h3-7,12,17-18H,1-2H3,(H,20,21)/p-1/b11-6+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0753 kcal/mol

Physical Properties
Molecular Weight: 352.411 g/mol	logS: -4.50109	SlogP: 1.0735	Reactive groups: 0

Topological Properties
Globularity: 0.103958	Sterimol/B1: 2.58394	Sterimol/B2: 3.71984	Sterimol/B3: 4.12526
Sterimol/B4: 7.06816	Sterimol/L: 14.069

Surface and Volume Properties
Accessible surface: 539.822	Positive charged surface: 248.977	Negative charged surface: 290.844	Volume: 301.25
Hydrophobic surface: 238.395	Hydrophilic surface: 301.427

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs01942231
IBS-ZINC05346910