MMsINC Database Search


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

MMsINC code: MMs02645741

Type: Ionized
Formula: C₁₃H₂₂N₃O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1cccnc1)CCC

InChI:

InChI=1/C13H21N3O2S/c1-2-10-19(17,18)16-8-6-15(7-9-16)12-13-4-3-5-14-11-13/h3-5,11H,2,6-10,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9412 kcal/mol

Physical Properties
Molecular Weight: 284.404 g/mol	logS: -0.53566	SlogP: -0.2117	Reactive groups: 0

Topological Properties
Globularity: 0.0950092	Sterimol/B1: 2.38158	Sterimol/B2: 3.06019	Sterimol/B3: 4.59613
Sterimol/B4: 6.09986	Sterimol/L: 15.9116

Surface and Volume Properties
Accessible surface: 522.396	Positive charged surface: 382.734	Negative charged surface: 139.662	Volume: 279.375
Hydrophobic surface: 398.759	Hydrophilic surface: 123.637

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02645740
PUBCHEM-ZINC00252834