MMsINC Database Search


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MMsINC code: MMs02614185

Type: Neutral
Formula: C₁₇H₁₈N₄OS

SMILES:

s1cccc1-c1cc(cnc1)-c1nc(nc(NCCOC)c1)C

InChI:

InChI=1/C17H18N4OS/c1-12-20-15(9-17(21-12)19-5-6-22-2)13-8-14(11-18-10-13)16-4-3-7-23-16/h3-4,7-11H,5-6H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4286 kcal/mol

Physical Properties
Molecular Weight: 326.424 g/mol	logS: -3.71636	SlogP: 3.63382	Reactive groups: 0

Topological Properties
Globularity: 0.0128334	Sterimol/B1: 2.02372	Sterimol/B2: 2.723	Sterimol/B3: 3.28001
Sterimol/B4: 8.67171	Sterimol/L: 19.0998

Surface and Volume Properties
Accessible surface: 605.55	Positive charged surface: 407.669	Negative charged surface: 192.289	Volume: 314
Hydrophobic surface: 514.102	Hydrophilic surface: 91.448

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

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Ions/Tautomers related molecules: no related molecules available.