MMsINC Database Search


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MMsINC code: MMs03210903

Type: Neutral
Formula: C₁₄H₁₄N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(O)=O)c1cc(N)ccc1C

InChI:

InChI=1/C14H14N2O4S/c1-9-6-7-10(15)8-13(9)21(19,20)16-12-5-3-2-4-11(12)14(17)18/h2-8,16H,15H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0859 kcal/mol

Physical Properties
Molecular Weight: 306.342 g/mol	logS: -2.89747	SlogP: 2.07622	Reactive groups: 0

Topological Properties
Globularity: 0.123722	Sterimol/B1: 2.34347	Sterimol/B2: 2.65754	Sterimol/B3: 5.18413
Sterimol/B4: 7.67566	Sterimol/L: 13.288

Surface and Volume Properties
Accessible surface: 488.364	Positive charged surface: 265.149	Negative charged surface: 223.215	Volume: 262.75
Hydrophobic surface: 276.046	Hydrophilic surface: 212.318

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03210904
PUBCHEM-ZINC05138899