MMsINC Database Search


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MMsINC code: MMs02391324

Type: Ionized
Formula: C₈H₁₄NO₃S-

SMILES:

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

InChI:

InChI=1/C8H15NO3S/c1-4-8(3,13)6(7(11)12)9-5(2)10/h6,13H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t6-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9639 kcal/mol

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

Topological Properties
Globularity: 0.189625	Sterimol/B1: 2.53511	Sterimol/B2: 3.60969	Sterimol/B3: 3.98471
Sterimol/B4: 7.07765	Sterimol/L: 10.4348

Surface and Volume Properties
Accessible surface: 387.511	Positive charged surface: 208.659	Negative charged surface: 178.852	Volume: 190.875
Hydrophobic surface: 204.712	Hydrophilic surface: 182.799

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

search links for this molecule:

Parent related molecule:

MMs02391323
NCID-ZINC04558444