MMsINC Database Search


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MMsINC code: MMs00404238

Type: Ionized
Formula: C₁₂H₉N₂O₄S-

SMILES:

S(=O)(=O)(Nc1cccnc1)c1ccc(cc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0025 kcal/mol

Physical Properties
Molecular Weight: 277.28 g/mol	logS: -2.01843	SlogP: 0.2459	Reactive groups: 0

Topological Properties
Globularity: 0.207666	Sterimol/B1: 2.53246	Sterimol/B2: 2.72442	Sterimol/B3: 4.81452
Sterimol/B4: 7.29736	Sterimol/L: 12.1028

Surface and Volume Properties
Accessible surface: 445.152	Positive charged surface: 220.09	Negative charged surface: 225.062	Volume: 233
Hydrophobic surface: 252.056	Hydrophilic surface: 193.096

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:

MMs00404237
ASINEX-ZINC04913991