MMsINC Database Search


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MMsINC code: MMs02297293

Type: Neutral
Formula: C₁₄H₁₂N₂S

SMILES:

S1c2c(N(c3c1cncc3)CC=C)cccc2

InChI:

InChI=1/C14H12N2S/c1-2-9-16-11-5-3-4-6-13(11)17-14-10-15-8-7-12(14)16/h2-8,10H,1,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5317 kcal/mol

Physical Properties
Molecular Weight: 240.33 g/mol	logS: -2.97829	SlogP: 3.8703	Reactive groups: 0

Topological Properties
Globularity: 0.0541289	Sterimol/B1: 2.18536	Sterimol/B2: 2.30779	Sterimol/B3: 3.34838
Sterimol/B4: 8.48856	Sterimol/L: 12.0642

Surface and Volume Properties
Accessible surface: 429.453	Positive charged surface: 264.174	Negative charged surface: 165.279	Volume: 231.625
Hydrophobic surface: 328.015	Hydrophilic surface: 101.438

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