MMsINC Database Search


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MMsINC code: MMs00756552

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9908 kcal/mol

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

Topological Properties
Globularity: 0.0720492	Sterimol/B1: 2.14597	Sterimol/B2: 2.51706	Sterimol/B3: 4.64561
Sterimol/B4: 7.43134	Sterimol/L: 15.2266

Surface and Volume Properties
Accessible surface: 494.498	Positive charged surface: 288.542	Negative charged surface: 205.956	Volume: 254.375
Hydrophobic surface: 307.465	Hydrophilic surface: 187.033

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

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Parent related molecule:

MMs00756551
CHEMBRIDGE-ZINC03882554