MMsINC Database Search


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MMsINC code: MMs03400427

Type: Ionized
Formula: C₁₂H₂₀NO₅S-

SMILES:

S(CC(NC(=O)C)C(=O)[O-])CCC(OCCCC)=O

InChI:

InChI=1/C12H21NO5S/c1-3-4-6-18-11(15)5-7-19-8-10(12(16)17)13-9(2)14/h10H,3-8H2,1-2H3,(H,13,14)(H,16,17)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2976 kcal/mol

Physical Properties
Molecular Weight: 290.36 g/mol	logS: -2.35293	SlogP: -0.2924	Reactive groups: 1

Topological Properties
Globularity: 0.0281384	Sterimol/B1: 3.28809	Sterimol/B2: 3.3507	Sterimol/B3: 4.34136
Sterimol/B4: 5.67554	Sterimol/L: 18.0975

Surface and Volume Properties
Accessible surface: 582.509	Positive charged surface: 374.725	Negative charged surface: 207.784	Volume: 274.5
Hydrophobic surface: 366.038	Hydrophilic surface: 216.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03400426
PUBCHEM-ZINC05821374