MMsINC Database Search


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MMsINC code: MMs01991493

Type: Ionized
Formula: C₁₃H₁₁N₂O₄S-

SMILES:

S(=O)(=O)(Nc1cc(ncc1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C13H12N2O4S/c1-9-2-4-11(5-3-9)20(18,19)15-10-6-7-14-12(8-10)13(16)17/h2-8H,1H3,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8226 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -2.64527	SlogP: 0.55432	Reactive groups: 0

Topological Properties
Globularity: 0.269404	Sterimol/B1: 3.39114	Sterimol/B2: 4.46369	Sterimol/B3: 4.56469
Sterimol/B4: 6.8907	Sterimol/L: 11.7076

Surface and Volume Properties
Accessible surface: 472.979	Positive charged surface: 239.756	Negative charged surface: 233.223	Volume: 250.5
Hydrophobic surface: 284.14	Hydrophilic surface: 188.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01991492
IFLAB-ZINC02458709