MMsINC Database Search


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

MMsINC code: MMs00250489

Type: Neutral
Formula: C₁₇H₁₈N₄O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1)C(=O)N1CCCC1)c1ncccn1

InChI:

InChI=1/C17H18N4O2S/c22-15(12-24-17-18-7-4-8-19-17)20-14-6-3-5-13(11-14)16(23)21-9-1-2-10-21/h3-8,11H,1-2,9-10,12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.119 kcal/mol

Physical Properties
Molecular Weight: 342.423 g/mol	logS: -4.49983	SlogP: 2.4434	Reactive groups: 0

Topological Properties
Globularity: 0.0217667	Sterimol/B1: 2.39933	Sterimol/B2: 3.3949	Sterimol/B3: 3.55782
Sterimol/B4: 7.22541	Sterimol/L: 19.5923

Surface and Volume Properties
Accessible surface: 601.296	Positive charged surface: 412.786	Negative charged surface: 188.51	Volume: 316.375
Hydrophobic surface: 455.416	Hydrophilic surface: 145.88

Pharmacophoric Properties
Hydrogen bond donors: 1	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.