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MMsINC code: MMs03216070

Type: Neutral
Formula: C₉H₁₆N₂O₅S

SMILES:

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

InChI:

InChI=1/C9H16N2O5S/c1-5(12)11-7(9(15)16)4-17-3-2-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4626 kcal/mol

Physical Properties
Molecular Weight: 264.302 g/mol	logS: -0.64716	SlogP: -0.8891	Reactive groups: 0

Topological Properties
Globularity: 0.0404952	Sterimol/B1: 2.25161	Sterimol/B2: 2.85589	Sterimol/B3: 3.28823
Sterimol/B4: 7.66656	Sterimol/L: 14.4668

Surface and Volume Properties
Accessible surface: 501.788	Positive charged surface: 320.149	Negative charged surface: 181.64	Volume: 232.125
Hydrophobic surface: 199.886	Hydrophilic surface: 301.902

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

MMs03216071
PUBCHEM-ZINC05160449