MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02675182

Type: Ionized
Formula: C₆H₁₀NO₃S-

SMILES:

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

InChI:

InChI=1/C6H11NO3S/c1-4(8)7-5(3-11-2)6(9)10/h5H,3H2,1-2H3,(H,7,8)(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)=24.5109 kcal/mol

Physical Properties
Molecular Weight: 176.216 g/mol	logS: -1.01864	SlogP: -1.396	Reactive groups: 0

Topological Properties
Globularity: 0.122582	Sterimol/B1: 2.66381	Sterimol/B2: 2.80148	Sterimol/B3: 3.71945
Sterimol/B4: 6.39517	Sterimol/L: 10.8531

Surface and Volume Properties
Accessible surface: 367.278	Positive charged surface: 194.875	Negative charged surface: 172.403	Volume: 158.125
Hydrophobic surface: 207.596	Hydrophilic surface: 159.682

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:

MMs02675181
PUBCHEM-ZINC00399497