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MMsINC code: MMs01752360

Type: Neutral
Formula: C₁₆H₁₈N₄OS

SMILES:

S=C(NCc1ccc(OCC)cc1)N\N=C\c1cccnc1

InChI:

InChI=1/C16H18N4OS/c1-2-21-15-7-5-13(6-8-15)11-18-16(22)20-19-12-14-4-3-9-17-10-14/h3-10,12H,2,11H2,1H3,(H2,18,20,22)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8875 kcal/mol

Physical Properties
Molecular Weight: 314.413 g/mol	logS: -3.53389	SlogP: 2.7449	Reactive groups: 0

Topological Properties
Globularity: 0.0479667	Sterimol/B1: 3.29497	Sterimol/B2: 3.62597	Sterimol/B3: 4.21532
Sterimol/B4: 9.68787	Sterimol/L: 16.6251

Surface and Volume Properties
Accessible surface: 612.065	Positive charged surface: 393.52	Negative charged surface: 218.545	Volume: 306.5
Hydrophobic surface: 436.75	Hydrophilic surface: 175.315

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

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Ions/Tautomers related molecules

MMs01752361
IBS-ZINC00545711