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MMsINC code: MMs02594636

Type: Neutral
Formula: C₁₂H₁₀N₂O₅S₂

SMILES:

S1\C(=C/c2[nH]ccc2)\C(=O)N(C(CC(O)=O)C(O)=O)C1=S

InChI:

InChI=1/C12H10N2O5S2/c15-9(16)5-7(11(18)19)14-10(17)8(21-12(14)20)4-6-2-1-3-13-6/h1-4,7,13H,5H2,(H,15,16)(H,18,19)/b8-4-/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2506 kcal/mol

Physical Properties
Molecular Weight: 326.353 g/mol	logS: -2.70769	SlogP: 1.1438	Reactive groups: 0

Topological Properties
Globularity: 0.107627	Sterimol/B1: 3.90968	Sterimol/B2: 4.48963	Sterimol/B3: 4.53175
Sterimol/B4: 5.07257	Sterimol/L: 14.5509

Surface and Volume Properties
Accessible surface: 496.036	Positive charged surface: 217.685	Negative charged surface: 278.351	Volume: 257.375
Hydrophobic surface: 188.39	Hydrophilic surface: 307.646

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

MMs02594637
OTAVA-ZINC05374610