MMsINC Database Search


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MMsINC code: MMs00203148

Type: Ionized
Formula: C₁₂H₉N₂O₄S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1112 kcal/mol

Physical Properties
Molecular Weight: 277.28 g/mol	logS: -2.32969	SlogP: 0.2459	Reactive groups: 0

Topological Properties
Globularity: 0.24026	Sterimol/B1: 2.46576	Sterimol/B2: 4.28259	Sterimol/B3: 5.75822
Sterimol/B4: 5.76124	Sterimol/L: 10.9464

Surface and Volume Properties
Accessible surface: 454.093	Positive charged surface: 207.996	Negative charged surface: 246.097	Volume: 232.875
Hydrophobic surface: 272.673	Hydrophilic surface: 181.42

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs00203147
ASINEX-ZINC00874394