MMsINC Database Search


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MMsINC code: MMs03216008

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)=39.1028 kcal/mol

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

Topological Properties
Globularity: 0.0672997	Sterimol/B1: 2.18964	Sterimol/B2: 3.38482	Sterimol/B3: 3.63009
Sterimol/B4: 7.66626	Sterimol/L: 14.1362

Surface and Volume Properties
Accessible surface: 501.04	Positive charged surface: 319.16	Negative charged surface: 181.88	Volume: 232.375
Hydrophobic surface: 200.999	Hydrophilic surface: 300.041

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

MMs03216009
PUBCHEM-ZINC05160364