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MMsINC code: MMs01304463

Type: Ionized
Formula: C₁₂H₁₄N₃O₆S-

SMILES:

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

InChI:

InChI=1/C12H15N3O6S/c1-8(16)15-9-2-4-10(5-3-9)22(20,21)14-6-11(17)13-7-12(18)19/h2-5,14H,6-7H2,1H3,(H,13,17)(H,15,16)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4898 kcal/mol

Physical Properties
Molecular Weight: 328.325 g/mol	logS: -1.86117	SlogP: -2.2106	Reactive groups: 0

Topological Properties
Globularity: 0.0779992	Sterimol/B1: 3.44048	Sterimol/B2: 3.55979	Sterimol/B3: 4.00732
Sterimol/B4: 7.5293	Sterimol/L: 16.6062

Surface and Volume Properties
Accessible surface: 562.306	Positive charged surface: 292.796	Negative charged surface: 269.509	Volume: 272.75
Hydrophobic surface: 277.106	Hydrophilic surface: 285.2

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs01304462
ENAMINE-ZINC03201389