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MMsINC code: MMs02046632

Type: Ionized
Formula: C₁₆H₁₀NO₄S₂-

SMILES:

S1\C(=C/c2occc2)\C(=O)N(C(C(=O)[O-])c2ccccc2)C1=S

InChI:

InChI=1/C16H11NO4S2/c18-14-12(9-11-7-4-8-21-11)23-16(22)17(14)13(15(19)20)10-5-2-1-3-6-10/h1-9,13H,(H,19,20)/p-1/b12-9+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.761 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -6.01371	SlogP: 2.0675	Reactive groups: 0

Topological Properties
Globularity: 0.192447	Sterimol/B1: 2.67267	Sterimol/B2: 2.69602	Sterimol/B3: 5.96585
Sterimol/B4: 8.55892	Sterimol/L: 13.0709

Surface and Volume Properties
Accessible surface: 542.409	Positive charged surface: 208.351	Negative charged surface: 334.058	Volume: 294.5
Hydrophobic surface: 344.94	Hydrophilic surface: 197.469

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

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Parent related molecule:

MMs02046631
IFLAB-ZINC04356902