MMsINC Database Search


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

MMsINC code: MMs03714740

Type: Ionized
Formula: C₆H₁₀NO₄S-

SMILES:

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

InChI:

InChI=1/C6H11NO4S/c1-2-12-3-4(5(8)9)7-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.85273 kcal/mol

Physical Properties
Molecular Weight: 192.215 g/mol	logS: -1.00298	SlogP: -0.8744	Reactive groups: 0

Topological Properties
Globularity: 0.0911855	Sterimol/B1: 2.96862	Sterimol/B2: 2.99855	Sterimol/B3: 3.95253
Sterimol/B4: 5.47687	Sterimol/L: 10.8326

Surface and Volume Properties
Accessible surface: 378.219	Positive charged surface: 217.584	Negative charged surface: 160.636	Volume: 163.75
Hydrophobic surface: 140.383	Hydrophilic surface: 237.836

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03714739
PUBCHEM-ZINC06411535