MMsINC Database Search


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MMsINC code: MMs03687788

Type: Ionized
Formula: C₇H₁₀NO₄S-

SMILES:

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

InChI:

InChI=1/C7H11NO4S/c1-4(9)5(2-7(11)12)8-6(10)3-13/h5,13H,2-3H2,1H3,(H,8,10)(H,11,12)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3922 kcal/mol

Physical Properties
Molecular Weight: 204.226 g/mol	logS: -1.22849	SlogP: -1.87	Reactive groups: 1

Topological Properties
Globularity: 0.110041	Sterimol/B1: 2.26321	Sterimol/B2: 3.13615	Sterimol/B3: 3.74121
Sterimol/B4: 7.20272	Sterimol/L: 11.1443

Surface and Volume Properties
Accessible surface: 391.526	Positive charged surface: 192.338	Negative charged surface: 199.188	Volume: 172.25
Hydrophobic surface: 186.247	Hydrophilic surface: 205.279

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:

MMs03687787
PUBCHEM-ZINC06363602