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MMsINC code: MMs02583630

Type: Ionized
Formula: C₁₇H₁₀NO₄S₂-

SMILES:

S1\C(=C/c2ccc(O)cc2)\C(=O)N(c2cc(ccc2)C(=O)[O-])C1=S

InChI:

InChI=1/C17H11NO4S2/c19-13-6-4-10(5-7-13)8-14-15(20)18(17(23)24-14)12-3-1-2-11(9-12)16(21)22/h1-9,19H,(H,21,22)/p-1/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8412 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -5.92971	SlogP: 2.1615	Reactive groups: 0

Topological Properties
Globularity: 0.078889	Sterimol/B1: 2.13797	Sterimol/B2: 2.39463	Sterimol/B3: 5.0515
Sterimol/B4: 7.67204	Sterimol/L: 15.9521

Surface and Volume Properties
Accessible surface: 558.846	Positive charged surface: 233.337	Negative charged surface: 325.509	Volume: 303.875
Hydrophobic surface: 294.353	Hydrophilic surface: 264.493

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02583629
OTAVA-ZINC04341290