MMsINC Database Search


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MMsINC code: MMs03210356

Type: Ionized
Formula: C₆H₁₀NO₃S-

SMILES:

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

InChI:

InChI=1/C6H11NO3S/c1-2-5(8)7-4(3-11)6(9)10/h4,11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8012 kcal/mol

Physical Properties
Molecular Weight: 176.216 g/mol	logS: -1.21699	SlogP: -1.4391	Reactive groups: 1

Topological Properties
Globularity: 0.0870597	Sterimol/B1: 2.88275	Sterimol/B2: 3.11281	Sterimol/B3: 4.2787
Sterimol/B4: 4.66046	Sterimol/L: 11.2963

Surface and Volume Properties
Accessible surface: 356.485	Positive charged surface: 190.03	Negative charged surface: 166.454	Volume: 156.625
Hydrophobic surface: 160.487	Hydrophilic surface: 195.998

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

MMs03210355
PUBCHEM-ZINC05138361