MMsINC Database Search


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MMsINC code: MMs03500165

Type: Neutral
Formula: C₁₆H₁₂N₂S

SMILES:

s1c2c(cccc2)c(C)c1-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C16H12N2S/c1-11-12-6-2-3-7-14(12)19-16(11)13-10-18-9-5-4-8-15(18)17-13/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9101 kcal/mol

Physical Properties
Molecular Weight: 264.352 g/mol	logS: -4.6406	SlogP: 4.57072	Reactive groups: 0

Topological Properties
Globularity: 0.00345263	Sterimol/B1: 2.112	Sterimol/B2: 2.18158	Sterimol/B3: 2.51199
Sterimol/B4: 6.2404	Sterimol/L: 15.7245

Surface and Volume Properties
Accessible surface: 480.94	Positive charged surface: 246.393	Negative charged surface: 229.253	Volume: 253.125
Hydrophobic surface: 453.801	Hydrophilic surface: 27.139

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.