MMsINC Database Search


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

MMsINC code: MMs01604911

Type: Neutral
Formula: C₁₈H₂₂N₄O₂S

SMILES:

S(CC(=O)NC(=O)NC1CCCC1)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C18H22N4O2S/c1-22-15(13-7-3-2-4-8-13)11-19-18(22)25-12-16(23)21-17(24)20-14-9-5-6-10-14/h2-4,7-8,11,14H,5-6,9-10,12H2,1H3,(H2,20,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5527 kcal/mol

Physical Properties
Molecular Weight: 358.466 g/mol	logS: -5.25845	SlogP: 3.3068	Reactive groups: 0

Topological Properties
Globularity: 0.016041	Sterimol/B1: 2.0471	Sterimol/B2: 3.12829	Sterimol/B3: 3.88405
Sterimol/B4: 6.12665	Sterimol/L: 22.1768

Surface and Volume Properties
Accessible surface: 640.491	Positive charged surface: 437.818	Negative charged surface: 202.673	Volume: 343.375
Hydrophobic surface: 496.554	Hydrophilic surface: 143.937

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: no related molecules available.