MMsINC Database Search


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MMsINC code: MMs00455733

Type: Ionized
Formula: C₁₆H₂₃N₂O₅S-

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NC(C(C)C)C(=O)[O-]

InChI:

InChI=1/C16H24N2O5S/c1-5-18(6-2)24(22,23)13-9-7-8-12(10-13)15(19)17-14(11(3)4)16(20)21/h7-11,14H,5-6H2,1-4H3,(H,17,19)(H,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7586 kcal/mol

Physical Properties
Molecular Weight: 355.435 g/mol	logS: -3.08603	SlogP: 0.2214	Reactive groups: 0

Topological Properties
Globularity: 0.0719336	Sterimol/B1: 2.54594	Sterimol/B2: 2.55084	Sterimol/B3: 5.75681
Sterimol/B4: 6.97824	Sterimol/L: 16.9812

Surface and Volume Properties
Accessible surface: 590.166	Positive charged surface: 333.825	Negative charged surface: 256.342	Volume: 333.25
Hydrophobic surface: 355.539	Hydrophilic surface: 234.627

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:

MMs00455732
AURORAFEINCHEMIE-ZINC03222708