MMsINC Database Search


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MMsINC code: MMs00047653

Type: Neutral
Formula: C₁₄H₁₁N₃OS₂

SMILES:

s1ncnc1-c1ccc(cc1)CSc1[n+]([O-])cccc1

InChI:

InChI=1/C14H11N3OS2/c18-17-8-2-1-3-13(17)19-9-11-4-6-12(7-5-11)14-15-10-16-20-14/h1-8,10H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0586 kcal/mol

Physical Properties
Molecular Weight: 301.394 g/mol	logS: -5.58272	SlogP: 3.3972	Reactive groups: 0

Topological Properties
Globularity: 0.0407531	Sterimol/B1: 2.38864	Sterimol/B2: 2.63246	Sterimol/B3: 4.30778
Sterimol/B4: 4.87647	Sterimol/L: 17.8167

Surface and Volume Properties
Accessible surface: 523.548	Positive charged surface: 286.08	Negative charged surface: 237.468	Volume: 266.25
Hydrophobic surface: 377.051	Hydrophilic surface: 146.497

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.