MMsINC Database Search


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

MMsINC code: MMs03106796

Type: Neutral
Formula: C₁₈H₁₈N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1ncnc(NCc2ccccc2)c1)C

InChI:

InChI=1/C18H18N4O2S/c1-25(23,24)22-16-9-5-8-15(10-16)17-11-18(21-13-20-17)19-12-14-6-3-2-4-7-14/h2-11,13,22H,12H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7935 kcal/mol

Physical Properties
Molecular Weight: 354.434 g/mol	logS: -4.39652	SlogP: 3.3936	Reactive groups: 0

Topological Properties
Globularity: 0.0485401	Sterimol/B1: 2.18403	Sterimol/B2: 4.59195	Sterimol/B3: 5.20436
Sterimol/B4: 5.8815	Sterimol/L: 19.7645

Surface and Volume Properties
Accessible surface: 617.174	Positive charged surface: 353.602	Negative charged surface: 258.378	Volume: 324.75
Hydrophobic surface: 430.322	Hydrophilic surface: 186.852

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: no related molecules available.