MMsINC Database Search


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MMsINC code: MMs02326509

Type: Neutral
Formula: C₁₆H₁₄N₂S

SMILES:

S=C(Nc1ccccc1)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C16H14N2S/c1-18-11-14(13-9-5-6-10-15(13)18)16(19)17-12-7-3-2-4-8-12/h2-11H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.393 kcal/mol

Physical Properties
Molecular Weight: 266.368 g/mol	logS: -4.77374	SlogP: 4.3251	Reactive groups: 0

Topological Properties
Globularity: 0.0257854	Sterimol/B1: 2.35538	Sterimol/B2: 2.59483	Sterimol/B3: 3.11584
Sterimol/B4: 7.76255	Sterimol/L: 15.0883

Surface and Volume Properties
Accessible surface: 494.632	Positive charged surface: 269.814	Negative charged surface: 219.041	Volume: 262.625
Hydrophobic surface: 421.798	Hydrophilic surface: 72.834

Pharmacophoric Properties
Hydrogen bond donors: 1	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.