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MMsINC code: MMs03219572

Type: Neutral
Formula: C₁₀H₁₇NO₆S

SMILES:

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

InChI:

InChI=1/C10H17NO6S/c1-7(13)11-8(10(15)16)6-18-5-2-9(14)17-4-3-12/h8,12H,2-6H2,1H3,(H,11,13)(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9212 kcal/mol

Physical Properties
Molecular Weight: 279.313 g/mol	logS: -0.84574	SlogP: -0.7655	Reactive groups: 1

Topological Properties
Globularity: 0.0256533	Sterimol/B1: 2.17286	Sterimol/B2: 2.6031	Sterimol/B3: 3.3289
Sterimol/B4: 7.66843	Sterimol/L: 16.3652

Surface and Volume Properties
Accessible surface: 541.896	Positive charged surface: 368.533	Negative charged surface: 173.364	Volume: 246.75
Hydrophobic surface: 294.842	Hydrophilic surface: 247.054

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03219573
PUBCHEM-ZINC05167338