MMsINC Database Search


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MMsINC code: MMs03919553

Type: Neutral
Formula: C₁₆H₁₆N₂S

SMILES:

s1cccc1-c1nc2c(cccc2)c(NC(C)C)c1

InChI:

InChI=1/C16H16N2S/c1-11(2)17-14-10-15(16-8-5-9-19-16)18-13-7-4-3-6-12(13)14/h3-11H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3352 kcal/mol

Physical Properties
Molecular Weight: 268.384 g/mol	logS: -4.44203	SlogP: 4.7836	Reactive groups: 0

Topological Properties
Globularity: 0.0513263	Sterimol/B1: 2.49467	Sterimol/B2: 2.67421	Sterimol/B3: 4.1383
Sterimol/B4: 9.34901	Sterimol/L: 13.3387

Surface and Volume Properties
Accessible surface: 512.634	Positive charged surface: 274.429	Negative charged surface: 232.286	Volume: 267.25
Hydrophobic surface: 444.402	Hydrophilic surface: 68.232

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.