MMsINC Database Search


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

MMsINC code: MMs01706557

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S₂

SMILES:

s1cccc1CCC(=O)NCCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C15H18N2O3S2/c16-22(19,20)14-6-3-12(4-7-14)9-10-17-15(18)8-5-13-2-1-11-21-13/h1-4,6-7,11H,5,8-10H2,(H,17,18)(H2,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7599 kcal/mol

Physical Properties
Molecular Weight: 338.452 g/mol	logS: -3.33705	SlogP: 1.68694	Reactive groups: 0

Topological Properties
Globularity: 0.0290815	Sterimol/B1: 3.02709	Sterimol/B2: 3.04663	Sterimol/B3: 3.71258
Sterimol/B4: 4.42273	Sterimol/L: 20.8621

Surface and Volume Properties
Accessible surface: 599.835	Positive charged surface: 327.793	Negative charged surface: 272.042	Volume: 300.5
Hydrophobic surface: 420.796	Hydrophilic surface: 179.039

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01706558
ENAMINE-ZINC06851815