MMsINC Database Search


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MMsINC code: MMs03122809

Type: Neutral
Formula: C₁₈H₁₆N₄S

SMILES:

S=C1NN=C(N1\N=C\C=C/c1ccccc1)c1ccccc1C

InChI:

InChI=1/C18H16N4S/c1-14-8-5-6-12-16(14)17-20-21-18(23)22(17)19-13-7-11-15-9-3-2-4-10-15/h2-13H,1H3,(H,21,23)/b11-7-,19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.612 kcal/mol

Physical Properties
Molecular Weight: 320.42 g/mol	logS: -6.04935	SlogP: 3.54592	Reactive groups: 0

Topological Properties
Globularity: 0.152638	Sterimol/B1: 3.60074	Sterimol/B2: 4.29435	Sterimol/B3: 5.52789
Sterimol/B4: 6.18841	Sterimol/L: 14.9562

Surface and Volume Properties
Accessible surface: 564.358	Positive charged surface: 288.167	Negative charged surface: 276.191	Volume: 308.875
Hydrophobic surface: 432.283	Hydrophilic surface: 132.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.