MMsINC Database Search


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MMsINC code: MMs00048071

Type: Neutral
Formula: C₁₄H₁₆N₂S

SMILES:

S(Cc1cc(ccc1)C)c1cnc(nc1C)C

InChI:

InChI=1/C14H16N2S/c1-10-5-4-6-13(7-10)9-17-14-8-15-12(3)16-11(14)2/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3939 kcal/mol

Physical Properties
Molecular Weight: 244.362 g/mol	logS: -3.85664	SlogP: 3.96056	Reactive groups: 0

Topological Properties
Globularity: 0.0941522	Sterimol/B1: 2.26838	Sterimol/B2: 3.65687	Sterimol/B3: 4.34663
Sterimol/B4: 6.05495	Sterimol/L: 15.3805

Surface and Volume Properties
Accessible surface: 497.173	Positive charged surface: 314.321	Negative charged surface: 182.851	Volume: 249.125
Hydrophobic surface: 441.604	Hydrophilic surface: 55.569

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.