MMsINC Database Search


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MMsINC code: MMs01312632

Type: Neutral
Formula: C₁₄H₁₂N₄S₂

SMILES:

s1cc(nc1Nc1cnc(SC)nc1)-c1ccccc1

InChI:

InChI=1/C14H12N4S2/c1-19-13-15-7-11(8-16-13)17-14-18-12(9-20-14)10-5-3-2-4-6-10/h2-9H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8074 kcal/mol

Physical Properties
Molecular Weight: 300.41 g/mol	logS: -5.39775	SlogP: 4.0656	Reactive groups: 0

Topological Properties
Globularity: 0.0135749	Sterimol/B1: 2.33838	Sterimol/B2: 2.50507	Sterimol/B3: 3.22995
Sterimol/B4: 6.07083	Sterimol/L: 17.9123

Surface and Volume Properties
Accessible surface: 533.565	Positive charged surface: 296.438	Negative charged surface: 237.127	Volume: 271.25
Hydrophobic surface: 418.166	Hydrophilic surface: 115.399

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.