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MMsINC code: MMs03495064

Type: Ionized
Formula: C₁₈H₁₂N₂O₄S-2

SMILES:

S(C)c1ccc(-n2nc(C(=O)[O-])c(C(=O)[O-])c2-c2ccccc2)cc1

InChI:

InChI=1/C18H14N2O4S/c1-25-13-9-7-12(8-10-13)20-16(11-5-3-2-4-6-11)14(17(21)22)15(19-20)18(23)24/h2-10H,1H3,(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.782 kcal/mol

Physical Properties
Molecular Weight: 352.37 g/mol	logS: -5.56799	SlogP: 0.9882	Reactive groups: 0

Topological Properties
Globularity: 0.0849563	Sterimol/B1: 3.42452	Sterimol/B2: 3.555	Sterimol/B3: 6.22167
Sterimol/B4: 6.30101	Sterimol/L: 15.0048

Surface and Volume Properties
Accessible surface: 570.496	Positive charged surface: 237.488	Negative charged surface: 333.008	Volume: 311.75
Hydrophobic surface: 356.173	Hydrophilic surface: 214.323

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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

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Parent related molecule:

MMs03495063
PUBCHEM-ZINC06019881