MMsINC Database Search


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MMsINC code: MMs02689896

Type: Neutral
Formula: C₉H₅NS₂

SMILES:

s1c2c(c3ccsc3nc2)cc1

InChI:

InChI=1/C9H5NS2/c1-3-11-8-5-10-9-7(6(1)8)2-4-12-9/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4939 kcal/mol

Physical Properties
Molecular Weight: 191.278 g/mol	logS: -3.8921	SlogP: 3.511	Reactive groups: 0

Topological Properties
Globularity: 1.82312e-07	Sterimol/B1: 2.1844	Sterimol/B2: 2.18625	Sterimol/B3: 2.46457
Sterimol/B4: 5.95883	Sterimol/L: 10.7397

Surface and Volume Properties
Accessible surface: 347.888	Positive charged surface: 137.061	Negative charged surface: 199.84	Volume: 164.25
Hydrophobic surface: 322.835	Hydrophilic surface: 25.053

Pharmacophoric Properties
Hydrogen bond donors: 0	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.