MMsINC Database Search


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

MMsINC code: MMs01994111

Type: Ionized
Formula: C₁₄H₂₂NO₂S+

SMILES:

S1CC[NH+](CC1)CC(O)COCc1ccccc1

InChI:

InChI=1/C14H21NO2S/c16-14(10-15-6-8-18-9-7-15)12-17-11-13-4-2-1-3-5-13/h1-5,14,16H,6-12H2/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.549 kcal/mol

Physical Properties
Molecular Weight: 268.401 g/mol	logS: -2.31276	SlogP: 0.4622	Reactive groups: 0

Topological Properties
Globularity: 0.0673114	Sterimol/B1: 3.10746	Sterimol/B2: 3.20766	Sterimol/B3: 4.02515
Sterimol/B4: 4.80661	Sterimol/L: 16.5688

Surface and Volume Properties
Accessible surface: 530.732	Positive charged surface: 384.141	Negative charged surface: 146.59	Volume: 274
Hydrophobic surface: 434.355	Hydrophilic surface: 96.377

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

MMs01994110
IFLAB-ZINC02692787