MMsINC Database Search


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MMsINC code: MMs00322449

Type: Neutral
Formula: C₁₁H₁₀N₂O₄S

SMILES:

S(C1CC(=O)N(C)C1=O)c1ncccc1C(O)=O

InChI:

InChI=1/C11H10N2O4S/c1-13-8(14)5-7(10(13)15)18-9-6(11(16)17)3-2-4-12-9/h2-4,7H,5H2,1H3,(H,16,17)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.03 kcal/mol

Physical Properties
Molecular Weight: 266.277 g/mol	logS: -1.91345	SlogP: 0.6292	Reactive groups: 0

Topological Properties
Globularity: 0.109737	Sterimol/B1: 2.45506	Sterimol/B2: 3.59366	Sterimol/B3: 5.0551
Sterimol/B4: 5.32438	Sterimol/L: 12.5007

Surface and Volume Properties
Accessible surface: 441.455	Positive charged surface: 290.063	Negative charged surface: 151.392	Volume: 221.875
Hydrophobic surface: 257.994	Hydrophilic surface: 183.461

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00322450
ASINEX-ZINC04276263