MMsINC Database Search


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MMsINC code: MMs02664396

Type: Neutral
Formula: C₁₅H₁₄N₂S

SMILES:

S\1c2c(N(C)/C/1=N\c1ccc(cc1)C)cccc2

InChI:

InChI=1/C15H14N2S/c1-11-7-9-12(10-8-11)16-15-17(2)13-5-3-4-6-14(13)18-15/h3-10H,1-2H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6697 kcal/mol

Physical Properties
Molecular Weight: 254.357 g/mol	logS: -4.50402	SlogP: 4.22462	Reactive groups: 0

Topological Properties
Globularity: 0.0611574	Sterimol/B1: 2.92902	Sterimol/B2: 3.2543	Sterimol/B3: 3.5619
Sterimol/B4: 5.69944	Sterimol/L: 15.0116

Surface and Volume Properties
Accessible surface: 464.514	Positive charged surface: 262.928	Negative charged surface: 201.586	Volume: 250.125
Hydrophobic surface: 396.117	Hydrophilic surface: 68.397

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.