MMsINC Database Search


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MMsINC code: MMs00574922

Type: Neutral
Formula: C₈H₅N₂S₂-

SMILES:

Sc1nc([S-])c2c(n1)cccc2

InChI:

InChI=1/C8H6N2S2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8572 kcal/mol

Physical Properties
Molecular Weight: 193.274 g/mol	logS: -5.21718	SlogP: 1.8243	Reactive groups: 0

Topological Properties
Globularity: 1.58273e-08	Sterimol/B1: 2.34751	Sterimol/B2: 2.34849	Sterimol/B3: 4.506
Sterimol/B4: 5.04673	Sterimol/L: 11.0909

Surface and Volume Properties
Accessible surface: 359.197	Positive charged surface: 131.529	Negative charged surface: 223.166	Volume: 164.75
Hydrophobic surface: 174.076	Hydrophilic surface: 185.121

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs00574923
CHEMBLOCK-ZINC04727935