MMsINC Database Search


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

MMsINC code: MMs02156023

Type: Neutral
Formula: C₁₈H₂₇N₃O₂S₂

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=S)N2CC(CCC2)C)cc1

InChI:

InChI=1/C18H27N3O2S2/c1-15-6-5-11-20(14-15)18(24)19-16-7-9-17(10-8-16)25(22,23)21-12-3-2-4-13-21/h7-10,15H,2-6,11-14H2,1H3,(H,19,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9489 kcal/mol

Physical Properties
Molecular Weight: 381.565 g/mol	logS: -4.39941	SlogP: 3.2899	Reactive groups: 0

Topological Properties
Globularity: 0.0559599	Sterimol/B1: 2.60863	Sterimol/B2: 4.20695	Sterimol/B3: 5.38207
Sterimol/B4: 6.38278	Sterimol/L: 18.6493

Surface and Volume Properties
Accessible surface: 629.269	Positive charged surface: 413.821	Negative charged surface: 215.448	Volume: 359.5
Hydrophobic surface: 474.127	Hydrophilic surface: 155.142

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.