MMsINC Database Search


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

MMsINC code: MMs00289056

Type: Ionized
Formula: C₈H₁₄NO₂S-

SMILES:

S1CC(NC1CCCC)C(=O)[O-]

InChI:

InChI=1/C8H15NO2S/c1-2-3-4-7-9-6(5-12-7)8(10)11/h6-7,9H,2-5H2,1H3,(H,10,11)/p-1/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1882 kcal/mol

Physical Properties
Molecular Weight: 188.271 g/mol	logS: -2.19464	SlogP: -0.0424	Reactive groups: 0

Topological Properties
Globularity: 0.0627821	Sterimol/B1: 2.91259	Sterimol/B2: 3.10687	Sterimol/B3: 3.66359
Sterimol/B4: 4.00355	Sterimol/L: 13.6418

Surface and Volume Properties
Accessible surface: 393.749	Positive charged surface: 253.127	Negative charged surface: 140.621	Volume: 179.625
Hydrophobic surface: 228.428	Hydrophilic surface: 165.321

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00289055
ASINEX-ZINC03584667