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MMsINC code: MMs03495063

Type: Neutral
Formula: C₁₈H₁₄N₂O₄S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5595 kcal/mol

Physical Properties
Molecular Weight: 354.386 g/mol	logS: -5.04709	SlogP: 3.6576	Reactive groups: 0

Topological Properties
Globularity: 0.0675758	Sterimol/B1: 2.511	Sterimol/B2: 4.0028	Sterimol/B3: 5.19662
Sterimol/B4: 6.73253	Sterimol/L: 15.2268

Surface and Volume Properties
Accessible surface: 568.794	Positive charged surface: 282.822	Negative charged surface: 285.972	Volume: 312.875
Hydrophobic surface: 327.039	Hydrophilic surface: 241.755

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03495064
PUBCHEM-ZINC06019881