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MMsINC code: MMs03911786

Type: Neutral
Formula: C₁₁H₁₇NO₄S

SMILES:

S(C(=O)C)CC(C(=O)N1CCCC1C(O)=O)C

InChI:

InChI=1/C11H17NO4S/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)/t7-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.929 kcal/mol

Physical Properties
Molecular Weight: 259.326 g/mol	logS: -1.67558	SlogP: 0.9778	Reactive groups: 0

Topological Properties
Globularity: 0.0664833	Sterimol/B1: 2.15925	Sterimol/B2: 3.05088	Sterimol/B3: 4.45689
Sterimol/B4: 5.58729	Sterimol/L: 14.5139

Surface and Volume Properties
Accessible surface: 474.574	Positive charged surface: 302.367	Negative charged surface: 172.206	Volume: 235.625
Hydrophobic surface: 287.54	Hydrophilic surface: 187.034

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03911787
SIAL-ZINC00058133