MMsINC Database Search


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MMsINC code: MMs00095733

Type: Neutral
Formula: C₁₂H₈N₂S

SMILES:

s1c2c(nc1-c1cccnc1)cccc2

InChI:

InChI=1/C12H8N2S/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8528 kcal/mol

Physical Properties
Molecular Weight: 212.276 g/mol	logS: -3.49751	SlogP: 3.3583	Reactive groups: 0

Topological Properties
Globularity: 3.82353e-07	Sterimol/B1: 2.18369	Sterimol/B2: 2.18631	Sterimol/B3: 3.07515
Sterimol/B4: 4.78145	Sterimol/L: 13.953

Surface and Volume Properties
Accessible surface: 410.66	Positive charged surface: 237.441	Negative charged surface: 173.219	Volume: 199.375
Hydrophobic surface: 368.975	Hydrophilic surface: 41.685

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.