MMsINC Database Search


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MMsINC code: MMs02051738

Type: Ionized
Formula: C₁₃H₁₄NO₅S-

SMILES:

S1(=O)(=O)CC(CC1)CC(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C13H15NO5S/c15-12(6-9-4-5-20(18,19)8-9)14-11-3-1-2-10(7-11)13(16)17/h1-3,7,9H,4-6,8H2,(H,14,15)(H,16,17)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3422 kcal/mol

Physical Properties
Molecular Weight: 296.323 g/mol	logS: -2.23685	SlogP: -0.1866	Reactive groups: 0

Topological Properties
Globularity: 0.0363746	Sterimol/B1: 2.77383	Sterimol/B2: 3.21819	Sterimol/B3: 3.51349
Sterimol/B4: 6.49696	Sterimol/L: 15.3024

Surface and Volume Properties
Accessible surface: 501.114	Positive charged surface: 249.794	Negative charged surface: 251.319	Volume: 254
Hydrophobic surface: 297.793	Hydrophilic surface: 203.321

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

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:

MMs02051737
IFLAB-ZINC04393150