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MMsINC code: MMs02261382

Type: Neutral
Formula: C₁₅H₁₂N₂O₄S

SMILES:

S=C(Nc1ccc(cc1)C(O)=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H12N2O4S/c18-13(19)9-1-5-11(6-2-9)16-15(22)17-12-7-3-10(4-8-12)14(20)21/h1-8H,(H,18,19)(H,20,21)(H2,16,17,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.625 kcal/mol

Physical Properties
Molecular Weight: 316.337 g/mol	logS: -4.40749	SlogP: 2.8919	Reactive groups: 0

Topological Properties
Globularity: 0.0393226	Sterimol/B1: 2.17832	Sterimol/B2: 3.21335	Sterimol/B3: 3.7476
Sterimol/B4: 4.74407	Sterimol/L: 17.4187

Surface and Volume Properties
Accessible surface: 532.382	Positive charged surface: 286.062	Negative charged surface: 246.32	Volume: 275.125
Hydrophobic surface: 256.395	Hydrophilic surface: 275.987

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs02261383
NCID-ZINC01610540