MMsINC Database Search


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MMsINC code: MMs01459475

Type: Neutral
Formula: C₁₆H₁₄N₄S₂

SMILES:

s1cccc1-c1nnc(SC(C#N)C)n1Cc1ccccc1

InChI:

InChI=1/C16H14N4S2/c1-12(10-17)22-16-19-18-15(14-8-5-9-21-14)20(16)11-13-6-3-2-4-7-13/h2-9,12H,11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.844 kcal/mol

Physical Properties
Molecular Weight: 326.448 g/mol	logS: -6.28122	SlogP: 4.32548	Reactive groups: 0

Topological Properties
Globularity: 0.0891996	Sterimol/B1: 2.85618	Sterimol/B2: 3.23325	Sterimol/B3: 3.55743
Sterimol/B4: 8.32962	Sterimol/L: 15.1962

Surface and Volume Properties
Accessible surface: 540.667	Positive charged surface: 267.036	Negative charged surface: 273.631	Volume: 302.5
Hydrophobic surface: 387.406	Hydrophilic surface: 153.261

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.