MMsINC Database Search


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

MMsINC code: MMs00100047

Type: Neutral
Formula: C₁₄H₂₂N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ccccc1)CCC

InChI:

InChI=1/C14H22N2O2S/c1-2-12-19(17,18)16-10-8-15(9-11-16)13-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5777 kcal/mol

Physical Properties
Molecular Weight: 282.408 g/mol	logS: -1.81819	SlogP: 1.8104	Reactive groups: 0

Topological Properties
Globularity: 0.0820255	Sterimol/B1: 2.83541	Sterimol/B2: 3.13214	Sterimol/B3: 4.6866
Sterimol/B4: 5.55036	Sterimol/L: 16.4192

Surface and Volume Properties
Accessible surface: 526.646	Positive charged surface: 363.308	Negative charged surface: 163.338	Volume: 276
Hydrophobic surface: 444.908	Hydrophilic surface: 81.738

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs00100048
ASINEX-ZINC00252745