MMsINC Database Search


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

MMsINC code: MMs03032227

Type: Ionized
Formula: C₆H₁₀NO₂S-

SMILES:

S1CCNC1(CC)C(=O)[O-]

InChI:

InChI=1/C6H11NO2S/c1-2-6(5(8)9)7-3-4-10-6/h7H,2-4H2,1H3,(H,8,9)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1278 kcal/mol

Physical Properties
Molecular Weight: 160.217 g/mol	logS: -1.33943	SlogP: -0.821	Reactive groups: 0

Topological Properties
Globularity: 0.20812	Sterimol/B1: 2.80389	Sterimol/B2: 3.20345	Sterimol/B3: 3.59531
Sterimol/B4: 4.68857	Sterimol/L: 9.45216

Surface and Volume Properties
Accessible surface: 320.474	Positive charged surface: 204.615	Negative charged surface: 115.859	Volume: 144.75
Hydrophobic surface: 179.581	Hydrophilic surface: 140.893

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:

MMs03032226
PUBCHEM-ZINC03643517