MMsINC Database Search


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MMsINC code: MMs00203147

Type: Neutral
Formula: C₁₂H₁₀N₂O₄S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C12H10N2O4S/c15-12(16)9-4-3-5-10(8-9)19(17,18)14-11-6-1-2-7-13-11/h1-8H,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0036 kcal/mol

Physical Properties
Molecular Weight: 278.288 g/mol	logS: -2.06924	SlogP: 1.5806	Reactive groups: 0

Topological Properties
Globularity: 0.135644	Sterimol/B1: 2.29327	Sterimol/B2: 3.81201	Sterimol/B3: 5.21262
Sterimol/B4: 6.2365	Sterimol/L: 11.6747

Surface and Volume Properties
Accessible surface: 449.121	Positive charged surface: 233.656	Negative charged surface: 215.465	Volume: 231.25
Hydrophobic surface: 271.517	Hydrophilic surface: 177.604

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00203148
ASINEX-ZINC00874394