MMsINC Database Search


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MMsINC code: MMs00171558

Type: Neutral
Formula: C₂₀H₁₃N₃S₃

SMILES:

s1cccc1-c1cc(nc(SCc2cccnc2)c1C#N)-c1sccc1

InChI:

InChI=1/C20H13N3S3/c21-11-16-15(18-5-2-8-24-18)10-17(19-6-3-9-25-19)23-20(16)26-13-14-4-1-7-22-12-14/h1-10,12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9768 kcal/mol

Physical Properties
Molecular Weight: 391.543 g/mol	logS: -6.38675	SlogP: 6.36398	Reactive groups: 0

Topological Properties
Globularity: 0.0431221	Sterimol/B1: 2.56504	Sterimol/B2: 4.61764	Sterimol/B3: 4.66879
Sterimol/B4: 9.09857	Sterimol/L: 17.42

Surface and Volume Properties
Accessible surface: 631.245	Positive charged surface: 302.321	Negative charged surface: 328.924	Volume: 352.625
Hydrophobic surface: 516.928	Hydrophilic surface: 114.317

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.