MMsINC Database Search


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MMsINC code: MMs00613326

Type: Tautomer
Formula: C₁₈H₁₆N₂S

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccc(cc1)CC)C

InChI:

InChI=1/C18H16N2S/c1-3-13-5-7-14(8-6-13)15-11-20-16-9-4-12(2)10-17(16)21-18(20)19-15/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7489 kcal/mol

Physical Properties
Molecular Weight: 292.406 g/mol	logS: -6.771	SlogP: 4.87469	Reactive groups: 0

Topological Properties
Globularity: 0.0128201	Sterimol/B1: 2.05091	Sterimol/B2: 3.3068	Sterimol/B3: 3.46396
Sterimol/B4: 5.35014	Sterimol/L: 18.5756

Surface and Volume Properties
Accessible surface: 550.449	Positive charged surface: 292.141	Negative charged surface: 258.307	Volume: 290
Hydrophobic surface: 483.727	Hydrophilic surface: 66.722

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

search links for this molecule:

Parent related molecule:

MMs00613325
CHEMBRIDGE-ZINC00433076