MMsINC Database Search


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MMsINC code: MMs01973038

Type: Ionized
Formula: C₁₂H₁₁N₂O₄S-

SMILES:

S(C1CC(=O)N(CC)C1=O)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C12H12N2O4S/c1-2-14-9(15)6-8(11(14)16)19-10-7(12(17)18)4-3-5-13-10/h3-5,8H,2,6H2,1H3,(H,17,18)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4975 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -2.50111	SlogP: -0.3154	Reactive groups: 0

Topological Properties
Globularity: 0.151422	Sterimol/B1: 2.82671	Sterimol/B2: 3.36083	Sterimol/B3: 5.23386
Sterimol/B4: 5.56251	Sterimol/L: 13.139

Surface and Volume Properties
Accessible surface: 479.017	Positive charged surface: 266.537	Negative charged surface: 212.48	Volume: 238.75
Hydrophobic surface: 275.621	Hydrophilic surface: 203.396

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01973037
IFLAB-ZINC00075117