MMsINC Database Search


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MMsINC code: MMs03349624

Type: Neutral
Formula: C₁₄H₁₀N₂S

SMILES:

s1c2c(nc1\C=C\c1ncccc1)cccc2

InChI:

InChI=1/C14H10N2S/c1-2-7-13-12(6-1)16-14(17-13)9-8-11-5-3-4-10-15-11/h1-10H/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.937 kcal/mol

Physical Properties
Molecular Weight: 238.314 g/mol	logS: -3.04387	SlogP: 3.8617	Reactive groups: 0

Topological Properties
Globularity: 9.62685e-08	Sterimol/B1: 2.18366	Sterimol/B2: 2.18634	Sterimol/B3: 3.18915
Sterimol/B4: 4.7076	Sterimol/L: 16.1158

Surface and Volume Properties
Accessible surface: 468.816	Positive charged surface: 251.882	Negative charged surface: 216.934	Volume: 230.125
Hydrophobic surface: 422.263	Hydrophilic surface: 46.553

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.