MMsINC Database Search


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

MMsINC code: MMs01703692

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(NCCc1ccc(S(=O)(=O)N)cc1)c1ccc(cc1)CCC

InChI:

InChI=1/C17H22N2O4S2/c1-2-3-14-6-10-17(11-7-14)25(22,23)19-13-12-15-4-8-16(9-5-15)24(18,20)21/h4-11,19H,2-3,12-13H2,1H3,(H2,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.82529 kcal/mol

Physical Properties
Molecular Weight: 382.505 g/mol	logS: -4.7832	SlogP: 1.80744	Reactive groups: 0

Topological Properties
Globularity: 0.0520386	Sterimol/B1: 2.95373	Sterimol/B2: 3.68291	Sterimol/B3: 3.75099
Sterimol/B4: 8.70066	Sterimol/L: 18.8805

Surface and Volume Properties
Accessible surface: 647.001	Positive charged surface: 359.682	Negative charged surface: 287.319	Volume: 340.5
Hydrophobic surface: 409.756	Hydrophilic surface: 237.245

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01703693
ENAMINE-ZINC06844031