MMsINC Database Search


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MMsINC code: MMs02396845

Type: Neutral
Formula: C₁₉H₂₂N₄O₂S

SMILES:

S=C(N\N=C/c1ccccc1OCC)N\N=C\c1ccccc1OCC

InChI:

InChI=1/C19H22N4O2S/c1-3-24-17-11-7-5-9-15(17)13-20-22-19(26)23-21-14-16-10-6-8-12-18(16)25-4-2/h5-14H,3-4H2,1-2H3,(H2,22,23,26)/b20-13-,21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.261 kcal/mol

Physical Properties
Molecular Weight: 370.477 g/mol	logS: -5.22729	SlogP: 3.3161	Reactive groups: 0

Topological Properties
Globularity: 0.251925	Sterimol/B1: 3.46175	Sterimol/B2: 3.89706	Sterimol/B3: 5.46753
Sterimol/B4: 7.83026	Sterimol/L: 15.3339

Surface and Volume Properties
Accessible surface: 596.991	Positive charged surface: 365.016	Negative charged surface: 231.975	Volume: 359
Hydrophobic surface: 442.054	Hydrophilic surface: 154.937

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.