MMsINC Database Search


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MMsINC code: MMs03219586

Type: Ionized
Formula: C₈H₁₁N₂O₄S-

SMILES:

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

InChI:

InChI=1/C8H12N2O4S/c1-5(12)10-7(8(13)14)4-15-6(2-9)3-11/h6-7,11H,3-4H2,1H3,(H,10,12)(H,13,14)/p-1/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8869 kcal/mol

Physical Properties
Molecular Weight: 231.252 g/mol	logS: -1.19347	SlogP: -2.14132	Reactive groups: 0

Topological Properties
Globularity: 0.0897857	Sterimol/B1: 2.45864	Sterimol/B2: 3.27997	Sterimol/B3: 3.67343
Sterimol/B4: 7.54544	Sterimol/L: 12.001

Surface and Volume Properties
Accessible surface: 442.173	Positive charged surface: 236.757	Negative charged surface: 205.417	Volume: 201.25
Hydrophobic surface: 175.96	Hydrophilic surface: 266.213

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03219585
PUBCHEM-ZINC05167354