MMsINC Database Search


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MMsINC code: MMs03217461

Type: Neutral
Formula: C₁₀H₈N₂S₂

SMILES:

S(Sc1cccnc1)c1cccnc1

InChI:

InChI=1/C10H8N2S2/c1-3-9(7-11-5-1)13-14-10-4-2-6-12-8-10/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2189 kcal/mol

Physical Properties
Molecular Weight: 220.32 g/mol	logS: -2.81766	SlogP: 3.276	Reactive groups: 1

Topological Properties
Globularity: 0.133157	Sterimol/B1: 2.97084	Sterimol/B2: 3.00495	Sterimol/B3: 3.68274
Sterimol/B4: 4.81435	Sterimol/L: 12.4241

Surface and Volume Properties
Accessible surface: 404.393	Positive charged surface: 229.696	Negative charged surface: 174.697	Volume: 199.125
Hydrophobic surface: 371.974	Hydrophilic surface: 32.419

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.