MMsINC Database Search


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MMsINC code: MMs03268055

Type: Ionized
Formula: C₇H₁₂NO₄S-

SMILES:

S(=O)(CCC(NC(=O)C)C(=O)[O-])C

InChI:

InChI=1/C7H13NO4S/c1-5(9)8-6(7(10)11)3-4-13(2)12/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0694 kcal/mol

Physical Properties
Molecular Weight: 206.242 g/mol	logS: -0.48918	SlogP: -1.9904	Reactive groups: 0

Topological Properties
Globularity: 0.0923809	Sterimol/B1: 2.28533	Sterimol/B2: 2.74263	Sterimol/B3: 3.28541
Sterimol/B4: 7.54734	Sterimol/L: 11.2607

Surface and Volume Properties
Accessible surface: 402.754	Positive charged surface: 229.907	Negative charged surface: 172.846	Volume: 181.125
Hydrophobic surface: 241.56	Hydrophilic surface: 161.194

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03268054
PUBCHEM-ZINC05431485