MMsINC Database Search


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

MMsINC code: MMs02173452

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S₂

SMILES:

s1c2c(cc1S(=O)(=O)NCCN1CCCC1)cccc2

InChI:

InChI=1/C14H18N2O2S2/c17-20(18,15-7-10-16-8-3-4-9-16)14-11-12-5-1-2-6-13(12)19-14/h1-2,5-6,11,15H,3-4,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.676 kcal/mol

Physical Properties
Molecular Weight: 310.442 g/mol	logS: -3.48482	SlogP: 2.2754	Reactive groups: 0

Topological Properties
Globularity: 0.0660802	Sterimol/B1: 2.66013	Sterimol/B2: 3.11844	Sterimol/B3: 4.80149
Sterimol/B4: 7.06813	Sterimol/L: 15.35

Surface and Volume Properties
Accessible surface: 550.009	Positive charged surface: 330.202	Negative charged surface: 214.272	Volume: 280.875
Hydrophobic surface: 460.283	Hydrophilic surface: 89.726

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02173453
MAYBRIDGE-ZINC04389247