MMsINC Database Search


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MMsINC code: MMs00014115

Type: Ionized
Formula: C₇H₁₂NO₄S-

SMILES:

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

InChI:

InChI=1/C7H13NO4S/c1-5(10)8-6(7(11)12)4-13-3-2-9/h6,9H,2-4H2,1H3,(H,8,10)(H,11,12)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3608 kcal/mol

Physical Properties
Molecular Weight: 206.242 g/mol	logS: -0.8161	SlogP: -2.0335	Reactive groups: 0

Topological Properties
Globularity: 0.0766811	Sterimol/B1: 2.51775	Sterimol/B2: 2.71133	Sterimol/B3: 3.69551
Sterimol/B4: 7.40876	Sterimol/L: 12.7325

Surface and Volume Properties
Accessible surface: 411.271	Positive charged surface: 249.942	Negative charged surface: 161.329	Volume: 181.875
Hydrophobic surface: 209.059	Hydrophilic surface: 202.212

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

search links for this molecule:

Parent related molecule:

MMs00014114
ACROSORGANICS-ZINC02539634