MMsINC Database Search


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MMsINC code: MMs03219566

Type: Ionized
Formula: C₈H₁₃N₂O₄S-

SMILES:

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

InChI:

InChI=1/C8H14N2O4S/c1-5(11)10-6(8(13)14)4-15-3-2-7(9)12/h6H,2-4H2,1H3,(H2,9,12)(H,10,11)(H,13,14)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2555 kcal/mol

Physical Properties
Molecular Weight: 233.268 g/mol	logS: -1.17912	SlogP: -2.1504	Reactive groups: 0

Topological Properties
Globularity: 0.0658682	Sterimol/B1: 2.44284	Sterimol/B2: 2.74418	Sterimol/B3: 3.76806
Sterimol/B4: 7.66037	Sterimol/L: 13.3799

Surface and Volume Properties
Accessible surface: 454.986	Positive charged surface: 272.64	Negative charged surface: 182.346	Volume: 206.375
Hydrophobic surface: 193.021	Hydrophilic surface: 261.965

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03219565
PUBCHEM-ZINC05167328