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MMsINC code: MMs00484187

Type: Neutral
Formula: C₉H₁₈N₂O₄S

SMILES:

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

InChI:

InChI=1/C9H18N2O4S/c1-5(12)7(10)8(13)11-6(9(14)15)3-4-16-2/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t5-,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.819 kcal/mol

Physical Properties
Molecular Weight: 250.319 g/mol	logS: -0.76863	SlogP: -0.983	Reactive groups: 0

Topological Properties
Globularity: 0.0907971	Sterimol/B1: 2.18403	Sterimol/B2: 3.2902	Sterimol/B3: 4.4971
Sterimol/B4: 7.19964	Sterimol/L: 13.693

Surface and Volume Properties
Accessible surface: 475.917	Positive charged surface: 301.018	Negative charged surface: 174.899	Volume: 228.125
Hydrophobic surface: 224.85	Hydrophilic surface: 251.067

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00484188
BACHEM-ZINC02561114