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MMsINC code: MMs01728293

Type: Ionized
Formula: C₁₂H₁₈NO₄S-

SMILES:

S(C(=O)C)CCC(=O)N1C(CCCC1C)C(=O)[O-]

InChI:

InChI=1/C12H19NO4S/c1-8-4-3-5-10(12(16)17)13(8)11(15)6-7-18-9(2)14/h8,10H,3-7H2,1-2H3,(H,16,17)/p-1/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2027 kcal/mol

Physical Properties
Molecular Weight: 272.345 g/mol	logS: -2.26324	SlogP: 0.1757	Reactive groups: 0

Topological Properties
Globularity: 0.105295	Sterimol/B1: 1.969	Sterimol/B2: 4.00888	Sterimol/B3: 4.34687
Sterimol/B4: 7.50089	Sterimol/L: 14.2649

Surface and Volume Properties
Accessible surface: 491.551	Positive charged surface: 298.875	Negative charged surface: 192.676	Volume: 251.125
Hydrophobic surface: 307.781	Hydrophilic surface: 183.77

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01728292
IBS-ZINC00006582