MMsINC Database Search


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MMsINC code: MMs02896523

Type: Ionized
Formula: C₉H₁₆NO₄S-

SMILES:

S(C(CCO)C)CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C9H17NO4S/c1-6(3-4-11)15-5-8(9(13)14)10-7(2)12/h6,8,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/p-1/t6-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5234 kcal/mol

Physical Properties
Molecular Weight: 234.296 g/mol	logS: -1.34508	SlogP: -1.2549	Reactive groups: 0

Topological Properties
Globularity: 0.161517	Sterimol/B1: 2.24746	Sterimol/B2: 3.54123	Sterimol/B3: 5.49006
Sterimol/B4: 5.88943	Sterimol/L: 12.7226

Surface and Volume Properties
Accessible surface: 461.448	Positive charged surface: 286.035	Negative charged surface: 175.413	Volume: 218.25
Hydrophobic surface: 251.659	Hydrophilic surface: 209.789

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

MMs02896522
PUBCHEM-ZINC02540735