MMsINC Database Search


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MMsINC code: MMs00827094

Type: Neutral
Formula: C₁₃H₁₂N₂O₄S

SMILES:

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

InChI:

InChI=1/C13H12N2O4S/c1-2-6-15-10(16)7-9(12(15)17)20-11-8(13(18)19)4-3-5-14-11/h2-5,9H,1,6-7H2,(H,18,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6052 kcal/mol

Physical Properties
Molecular Weight: 292.315 g/mol	logS: -2.40968	SlogP: 1.1854	Reactive groups: 0

Topological Properties
Globularity: 0.209667	Sterimol/B1: 2.2459	Sterimol/B2: 2.77368	Sterimol/B3: 5.83217
Sterimol/B4: 6.90058	Sterimol/L: 12.4434

Surface and Volume Properties
Accessible surface: 490.84	Positive charged surface: 299.731	Negative charged surface: 191.109	Volume: 253.25
Hydrophobic surface: 263.943	Hydrophilic surface: 226.897

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

MMs00827095
CHEMBRIDGE-ZINC05016049