MMsINC Database Search


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MMsINC code: MMs03853121

Type: Neutral
Formula: C₁₄H₁₁NS

SMILES:

s1c2c(cc1-c1ccc(N)cc1)cccc2

InChI:

InChI=1/C14H11NS/c15-12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)16-14/h1-9H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9283 kcal/mol

Physical Properties
Molecular Weight: 225.315 g/mol	logS: -5.00137	SlogP: 4.1505	Reactive groups: 0

Topological Properties
Globularity: 2.97056e-07	Sterimol/B1: 2.18337	Sterimol/B2: 2.18663	Sterimol/B3: 3.06733
Sterimol/B4: 4.78534	Sterimol/L: 14.8901

Surface and Volume Properties
Accessible surface: 440.797	Positive charged surface: 222.665	Negative charged surface: 212.597	Volume: 221.75
Hydrophobic surface: 379.277	Hydrophilic surface: 61.52

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.