MMsINC Database Search


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MMsINC code: MMs00271230

Type: Neutral
Formula: C₁₂H₁₀N₂O₆S

SMILES:

S1C(Nc2ccc(cc2)C(O)=O)C(=O)N(CC(O)=O)C1=O

InChI:

InChI=1/C12H10N2O6S/c15-8(16)5-14-10(17)9(21-12(14)20)13-7-3-1-6(2-4-7)11(18)19/h1-4,9,13H,5H2,(H,15,16)(H,18,19)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6936 kcal/mol

Physical Properties
Molecular Weight: 310.286 g/mol	logS: -2.67788	SlogP: 0.9028	Reactive groups: 0

Topological Properties
Globularity: 0.0365702	Sterimol/B1: 2.72336	Sterimol/B2: 3.21412	Sterimol/B3: 4.04932
Sterimol/B4: 4.90338	Sterimol/L: 16.3951

Surface and Volume Properties
Accessible surface: 496.171	Positive charged surface: 247.094	Negative charged surface: 249.078	Volume: 245.875
Hydrophobic surface: 168.624	Hydrophilic surface: 327.547

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00271231
ASINEX-ZINC02433970