MMsINC Database Search


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MMsINC code: MMs01295903

Type: Neutral
Formula: C₁₈H₁₈N₄O₃S

SMILES:

S(=O)(=O)(NC(=O)Nc1n(nc(c1)C)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H18N4O3S/c1-13-8-10-16(11-9-13)26(24,25)21-18(23)19-17-12-14(2)20-22(17)15-6-4-3-5-7-15/h3-12H,1-2H3,(H2,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8061 kcal/mol

Physical Properties
Molecular Weight: 370.433 g/mol	logS: -4.72762	SlogP: 2.99954	Reactive groups: 0

Topological Properties
Globularity: 0.124663	Sterimol/B1: 2.42512	Sterimol/B2: 5.63079	Sterimol/B3: 5.75043
Sterimol/B4: 7.01352	Sterimol/L: 16.2822

Surface and Volume Properties
Accessible surface: 624.695	Positive charged surface: 323.181	Negative charged surface: 301.514	Volume: 332
Hydrophobic surface: 507.839	Hydrophilic surface: 116.856

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

MMs01295904
ENAMINE-ZINC03176401