MMsINC Database Search


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MMsINC code: MMs03877279

Type: Ionized
Formula: C₁₄H₁₇N₂O₆S-

SMILES:

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

InChI:

InChI=1/C14H18N2O6S/c1-9(17)15-12(14(18)19)8-23-13(7-16(20)21)10-3-5-11(22-2)6-4-10/h3-6,12-13H,7-8H2,1-2H3,(H,15,17)(H,18,19)/p-1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8397 kcal/mol

Physical Properties
Molecular Weight: 341.364 g/mol	logS: -3.59763	SlogP: 0.0963	Reactive groups: 1

Topological Properties
Globularity: 0.254058	Sterimol/B1: 2.37682	Sterimol/B2: 2.57989	Sterimol/B3: 5.82263
Sterimol/B4: 10.3819	Sterimol/L: 13.9543

Surface and Volume Properties
Accessible surface: 568.442	Positive charged surface: 315.544	Negative charged surface: 252.897	Volume: 300.625
Hydrophobic surface: 336.564	Hydrophilic surface: 231.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03877278
PUBCHEM-ZINC06856992