MMsINC Database Search


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MMsINC code: MMs02574423

Type: Neutral
Formula: C₁₆H₁₄N₄S

SMILES:

S\C(=N\N=C\c1c2c([nH]c1)cccc2)\Nc1ccccc1

InChI:

InChI=1/C16H14N4S/c21-16(19-13-6-2-1-3-7-13)20-18-11-12-10-17-15-9-5-4-8-14(12)15/h1-11,17H,(H2,19,20,21)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5419 kcal/mol

Physical Properties
Molecular Weight: 294.382 g/mol	logS: -5.0232	SlogP: 3.8997	Reactive groups: 0

Topological Properties
Globularity: 0.028426	Sterimol/B1: 3.20432	Sterimol/B2: 3.49241	Sterimol/B3: 3.73365
Sterimol/B4: 5.73639	Sterimol/L: 16.6724

Surface and Volume Properties
Accessible surface: 539.702	Positive charged surface: 288.037	Negative charged surface: 246.18	Volume: 279.625
Hydrophobic surface: 380.393	Hydrophilic surface: 159.309

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