MMsINC Database Search


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

MMsINC code: MMs00116606

Type: Ionized
Formula: C₁₅H₁₉N₂O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C15H18N2O2S/c1-16-9-11-17(12-10-16)20(18,19)15-8-4-6-13-5-2-3-7-14(13)15/h2-8H,9-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1743 kcal/mol

Physical Properties
Molecular Weight: 291.395 g/mol	logS: -3.19866	SlogP: 0.3588	Reactive groups: 0

Topological Properties
Globularity: 0.0846117	Sterimol/B1: 2.86284	Sterimol/B2: 4.10602	Sterimol/B3: 4.75729
Sterimol/B4: 4.8465	Sterimol/L: 15.4632

Surface and Volume Properties
Accessible surface: 499.026	Positive charged surface: 334.498	Negative charged surface: 155.963	Volume: 277.5
Hydrophobic surface: 403.393	Hydrophilic surface: 95.633

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

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:

MMs00116605
ASINEX-ZINC00313600