MMsINC Database Search


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MMsINC code: MMs03286732

Type: Ionized
Formula: C₈H₁₄NO₃S-

SMILES:

SC(C(NC(=O)CC)C(=O)[O-])(C)C

InChI:

InChI=1/C8H15NO3S/c1-4-5(10)9-6(7(11)12)8(2,3)13/h6,13H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4932 kcal/mol

Physical Properties
Molecular Weight: 204.27 g/mol	logS: -1.87141	SlogP: -0.6605	Reactive groups: 1

Topological Properties
Globularity: 0.13198	Sterimol/B1: 3.31673	Sterimol/B2: 3.6912	Sterimol/B3: 4.42659
Sterimol/B4: 4.86618	Sterimol/L: 11.6795

Surface and Volume Properties
Accessible surface: 395.928	Positive charged surface: 221.86	Negative charged surface: 174.068	Volume: 190.875
Hydrophobic surface: 200.32	Hydrophilic surface: 195.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03286731
PUBCHEM-ZINC05497121