MMsINC Database Search


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MMsINC code: MMs01342031

Type: Neutral
Formula: C₁₄H₉N₃S₃

SMILES:

s1c2c(nc1CSc1ncnc3sccc13)cccc2

InChI:

InChI=1/C14H9N3S3/c1-2-4-11-10(3-1)17-12(20-11)7-19-14-9-5-6-18-13(9)15-8-16-14/h1-6,8H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7378 kcal/mol

Physical Properties
Molecular Weight: 315.445 g/mol	logS: -6.17016	SlogP: 4.8597	Reactive groups: 0

Topological Properties
Globularity: 0.0499214	Sterimol/B1: 3.00737	Sterimol/B2: 4.32806	Sterimol/B3: 4.86123
Sterimol/B4: 5.3211	Sterimol/L: 17.0095

Surface and Volume Properties
Accessible surface: 521.546	Positive charged surface: 248.331	Negative charged surface: 267.721	Volume: 269
Hydrophobic surface: 398.097	Hydrophilic surface: 123.449

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.