MMsINC Database Search


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MMsINC code: MMs00837919

Type: Ionized
Formula: C₆H₈NO₃S-

SMILES:

S1CC(N(C1)C(=O)C)C(=O)[O-]

InChI:

InChI=1/C6H9NO3S/c1-4(8)7-3-11-2-5(7)6(9)10/h5H,2-3H2,1H3,(H,9,10)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9094 kcal/mol

Physical Properties
Molecular Weight: 174.2 g/mol	logS: -0.76699	SlogP: -1.3423	Reactive groups: 0

Topological Properties
Globularity: 0.210066	Sterimol/B1: 3.08686	Sterimol/B2: 3.36433	Sterimol/B3: 3.86783
Sterimol/B4: 4.56002	Sterimol/L: 9.62091

Surface and Volume Properties
Accessible surface: 326.1	Positive charged surface: 165.022	Negative charged surface: 161.078	Volume: 145.75
Hydrophobic surface: 153.875	Hydrophilic surface: 172.225

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00837918
CHEMDIV-ZINC00196209