MMsINC Database Search


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

MMsINC code: MMs01374197

Type: Ionized
Formula: C₁₃H₁₉N₂O₂S+

SMILES:

S(=O)(=O)(N1CC[NH2+]CC1)c1cc2CCCc2cc1

InChI:

InChI=1/C13H18N2O2S/c16-18(17,15-8-6-14-7-9-15)13-5-4-11-2-1-3-12(11)10-13/h4-5,10,14H,1-3,6-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5999 kcal/mol

Physical Properties
Molecular Weight: 267.373 g/mol	logS: -2.55085	SlogP: -0.25706	Reactive groups: 0

Topological Properties
Globularity: 0.136417	Sterimol/B1: 2.45371	Sterimol/B2: 4.11532	Sterimol/B3: 4.32833
Sterimol/B4: 5.87969	Sterimol/L: 12.9828

Surface and Volume Properties
Accessible surface: 473.052	Positive charged surface: 345.931	Negative charged surface: 127.121	Volume: 252.375
Hydrophobic surface: 352.876	Hydrophilic surface: 120.176

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:

MMs01374196
ENAMINE-ZINC03327265