MMsINC Database Search


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MMsINC code: MMs00002805

Type: Neutral
Formula: C₁₂H₉NS

SMILES:

S1c2c(Nc3c1cccc3)cccc2

InChI:

InChI=1/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9126 kcal/mol

Physical Properties
Molecular Weight: 199.277 g/mol	logS: -3.60925	SlogP: 3.8948	Reactive groups: 0

Topological Properties
Globularity: 0.0114606	Sterimol/B1: 2.097	Sterimol/B2: 2.96409	Sterimol/B3: 3.12873
Sterimol/B4: 4.85198	Sterimol/L: 12.364

Surface and Volume Properties
Accessible surface: 386.623	Positive charged surface: 200.475	Negative charged surface: 186.148	Volume: 192
Hydrophobic surface: 334.316	Hydrophilic surface: 52.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.