MMsINC Database Search


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MMsINC code: MMs02645182

Type: Neutral
Formula: C₇H₆N₂S₂

SMILES:

s1c(cnc1N)-c1sccc1

InChI:

InChI=1/C7H6N2S2/c8-7-9-4-6(11-7)5-2-1-3-10-5/h1-4H,(H2,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0996 kcal/mol

Physical Properties
Molecular Weight: 182.271 g/mol	logS: -2.59486	SlogP: 2.4538	Reactive groups: 0

Topological Properties
Globularity: 5.46577e-07	Sterimol/B1: 2.18471	Sterimol/B2: 2.19161	Sterimol/B3: 2.68154
Sterimol/B4: 4.55895	Sterimol/L: 12.2732

Surface and Volume Properties
Accessible surface: 344.26	Positive charged surface: 178.87	Negative charged surface: 165.39	Volume: 158.375
Hydrophobic surface: 247.446	Hydrophilic surface: 96.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.