MMsINC Database Search


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MMsINC code: MMs00287924

Type: Ionized
Formula: C₁₂H₁₂N₂O₇S-2

SMILES:

S(=O)(=O)(N(CC(=O)[O-])CC(=O)[O-])c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C12H14N2O7S/c1-8(15)13-9-2-4-10(5-3-9)22(20,21)14(6-11(16)17)7-12(18)19/h2-5H,6-7H2,1H3,(H,13,15)(H,16,17)(H,18,19)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6422 kcal/mol

Physical Properties
Molecular Weight: 328.301 g/mol	logS: -2.02047	SlogP: -2.8645	Reactive groups: 0

Topological Properties
Globularity: 0.0949314	Sterimol/B1: 3.53318	Sterimol/B2: 4.69282	Sterimol/B3: 4.76834
Sterimol/B4: 5.13262	Sterimol/L: 14.9392

Surface and Volume Properties
Accessible surface: 493.022	Positive charged surface: 227.562	Negative charged surface: 265.46	Volume: 266.625
Hydrophobic surface: 238.706	Hydrophilic surface: 254.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	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:

MMs00287923
ASINEX-ZINC03191873