MMsINC Database Search


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MMsINC code: MMs00836205

Type: Neutral
Formula: C₁₆H₁₁NS

SMILES:

S1c2c3c(ccc2Nc2c1cccc2)cccc3

InChI:

InChI=1/C16H11NS/c1-2-6-12-11(5-1)9-10-14-16(12)18-15-8-4-3-7-13(15)17-14/h1-10,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.02 kcal/mol

Physical Properties
Molecular Weight: 249.337 g/mol	logS: -5.48713	SlogP: 5.048	Reactive groups: 0

Topological Properties
Globularity: 0.00981987	Sterimol/B1: 2.19956	Sterimol/B2: 3.01394	Sterimol/B3: 3.56418
Sterimol/B4: 5.48204	Sterimol/L: 14.295

Surface and Volume Properties
Accessible surface: 447.972	Positive charged surface: 230.068	Negative charged surface: 206.833	Volume: 238.75
Hydrophobic surface: 404.364	Hydrophilic surface: 43.608

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.