MMsINC Database Search


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MMsINC code: MMs01683887

Type: Neutral
Formula: C₁₆H₁₄N₂S

SMILES:

s1c(nc(-c2ccc(cc2)C)c1C)-c1ncccc1

InChI:

InChI=1/C16H14N2S/c1-11-6-8-13(9-7-11)15-12(2)19-16(18-15)14-5-3-4-10-17-14/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0985 kcal/mol

Physical Properties
Molecular Weight: 266.368 g/mol	logS: -4.83332	SlogP: 4.48894	Reactive groups: 0

Topological Properties
Globularity: 0.0197809	Sterimol/B1: 2.60691	Sterimol/B2: 2.80258	Sterimol/B3: 3.13425
Sterimol/B4: 6.89947	Sterimol/L: 15.918

Surface and Volume Properties
Accessible surface: 510.689	Positive charged surface: 291.49	Negative charged surface: 219.199	Volume: 265.625
Hydrophobic surface: 475.141	Hydrophilic surface: 35.548

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.