MMsINC Database Search


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MMsINC code: MMs00483732

Type: Neutral
Formula: C₉H₁₇N₃O₄S

SMILES:

S(CCC(N)C(=O)NCC(=O)NCC(O)=O)C

InChI:

InChI=1/C9H17N3O4S/c1-17-3-2-6(10)9(16)12-4-7(13)11-5-8(14)15/h6H,2-5,10H2,1H3,(H,11,13)(H,12,16)(H,14,15)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6803 kcal/mol

Physical Properties
Molecular Weight: 263.318 g/mol	logS: -0.81653	SlogP: -1.6162	Reactive groups: 0

Topological Properties
Globularity: 0.027215	Sterimol/B1: 2.23037	Sterimol/B2: 3.00639	Sterimol/B3: 3.1463
Sterimol/B4: 6.33221	Sterimol/L: 17.9416

Surface and Volume Properties
Accessible surface: 520.838	Positive charged surface: 344.316	Negative charged surface: 176.523	Volume: 235.5
Hydrophobic surface: 224.516	Hydrophilic surface: 296.322

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00483733
BACHEM-ZINC02556627