MMsINC Database Search


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MMsINC code: MMs00288036

Type: Ionized
Formula: C₁₂H₁₅N₂O₆S-

SMILES:

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

InChI:

InChI=1/C12H16N2O6S/c1-7(15)11(12(17)18)14-21(19,20)10-5-3-9(4-6-10)13-8(2)16/h3-7,11,14-15H,1-2H3,(H,13,16)(H,17,18)/p-1/t7-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4046 kcal/mol

Physical Properties
Molecular Weight: 315.326 g/mol	logS: -1.81327	SlogP: -1.5774	Reactive groups: 0

Topological Properties
Globularity: 0.0930993	Sterimol/B1: 2.47171	Sterimol/B2: 3.70143	Sterimol/B3: 4.76081
Sterimol/B4: 5.57671	Sterimol/L: 16.0271

Surface and Volume Properties
Accessible surface: 506.785	Positive charged surface: 257.304	Negative charged surface: 249.48	Volume: 266.625
Hydrophobic surface: 267.823	Hydrophilic surface: 238.962

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs00288035
ASINEX-ZINC03201336