MMsINC Database Search


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MMsINC code: MMs00498289

Type: Neutral
Formula: C₁₃H₁₁NS

SMILES:

s1cccc1-c1cc2n(c1)C=CC=C2C

InChI:

InChI=1/C13H11NS/c1-10-4-2-6-14-9-11(8-12(10)14)13-5-3-7-15-13/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2479 kcal/mol

Physical Properties
Molecular Weight: 213.304 g/mol	logS: -2.8417	SlogP: 4.1042	Reactive groups: 0

Topological Properties
Globularity: 0.00603741	Sterimol/B1: 1.969	Sterimol/B2: 2.37262	Sterimol/B3: 2.37747
Sterimol/B4: 6.71977	Sterimol/L: 13.3027

Surface and Volume Properties
Accessible surface: 425.748	Positive charged surface: 197.746	Negative charged surface: 228.002	Volume: 214.375
Hydrophobic surface: 407.52	Hydrophilic surface: 18.228

Pharmacophoric Properties
Hydrogen bond donors: 0	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.