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MMsINC code: MMs02046656

Type: Ionized
Formula: C₁₇H₁₂NO₄S₂-

SMILES:

S1\C(=C\c2oc(cc2)C)\C(=O)N(C(C(=O)[O-])c2ccccc2)C1=S

InChI:

InChI=1/C17H13NO4S2/c1-10-7-8-12(22-10)9-13-15(19)18(17(23)24-13)14(16(20)21)11-5-3-2-4-6-11/h2-9,14H,1H3,(H,20,21)/p-1/b13-9+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7049 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -6.3271	SlogP: 2.37592	Reactive groups: 0

Topological Properties
Globularity: 0.170601	Sterimol/B1: 2.87638	Sterimol/B2: 3.72644	Sterimol/B3: 4.91645
Sterimol/B4: 8.49332	Sterimol/L: 12.446

Surface and Volume Properties
Accessible surface: 556.821	Positive charged surface: 229.061	Negative charged surface: 327.76	Volume: 310.5
Hydrophobic surface: 359.656	Hydrophilic surface: 197.165

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02046655
IFLAB-ZINC04356936