MMsINC Database Search


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

MMsINC code: MMs00936391

Type: Neutral
Formula: C₁₉H₂₂N₄O₃S

SMILES:

S1(=O)(=O)N(CCC1)c1ccc(cc1)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H22N4O3S/c24-19(22-13-11-21(12-14-22)18-4-1-2-9-20-18)16-5-7-17(8-6-16)23-10-3-15-27(23,25)26/h1-2,4-9H,3,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.149 kcal/mol

Physical Properties
Molecular Weight: 386.476 g/mol	logS: -2.6129	SlogP: 1.5839	Reactive groups: 0

Topological Properties
Globularity: 0.0590825	Sterimol/B1: 2.51911	Sterimol/B2: 3.46946	Sterimol/B3: 4.00399
Sterimol/B4: 7.79702	Sterimol/L: 18.7405

Surface and Volume Properties
Accessible surface: 621.403	Positive charged surface: 409.923	Negative charged surface: 211.48	Volume: 347.25
Hydrophobic surface: 504.993	Hydrophilic surface: 116.41

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.