MMsINC Database Search


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MMsINC code: MMs02268597

Type: Neutral
Formula: C₂₆H₁₉N₃S

SMILES:

S1c2c(cccc2)C(c2c1cccc2)=CC(=C(C#N)C#N)c1ccc(N(C)C)cc1

InChI:

InChI=1/C26H19N3S/c1-29(2)20-13-11-18(12-14-20)23(19(16-27)17-28)15-24-21-7-3-5-9-25(21)30-26-10-6-4-8-22(24)26/h3-15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.353 kcal/mol

Physical Properties
Molecular Weight: 405.525 g/mol	logS: -7.5343	SlogP: 5.96716	Reactive groups: 0

Topological Properties
Globularity: 0.0869697	Sterimol/B1: 2.39955	Sterimol/B2: 5.79853	Sterimol/B3: 6.09728
Sterimol/B4: 6.47886	Sterimol/L: 16.6608

Surface and Volume Properties
Accessible surface: 636.869	Positive charged surface: 365.755	Negative charged surface: 271.114	Volume: 392.375
Hydrophobic surface: 502.611	Hydrophilic surface: 134.258

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.