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MMsINC code: MMs00483261

Type: Neutral
Formula: C₁₀H₁₈N₂O₅S

SMILES:

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

InChI:

InChI=1/C10H18N2O5S/c1-18-5-4-6(11)9(15)12-7(10(16)17)2-3-8(13)14/h6-7H,2-5,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2887 kcal/mol

Physical Properties
Molecular Weight: 278.329 g/mol	logS: -0.72349	SlogP: -0.499	Reactive groups: 0

Topological Properties
Globularity: 0.106887	Sterimol/B1: 2.19988	Sterimol/B2: 4.12411	Sterimol/B3: 5.69676
Sterimol/B4: 6.0789	Sterimol/L: 15.2538

Surface and Volume Properties
Accessible surface: 517.565	Positive charged surface: 320.357	Negative charged surface: 197.208	Volume: 248.125
Hydrophobic surface: 214.602	Hydrophilic surface: 302.963

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00483262
BACHEM-ZINC02516118