MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01285826

Type: Tautomer
Formula: C₂₂H₁₆N₂S

SMILES:

s1cccc1-c1nc2c(n1Cc1cc3c(cc1)cccc3)cccc2

InChI:

InChI=1/C22H16N2S/c1-2-7-18-14-16(11-12-17(18)6-1)15-24-20-9-4-3-8-19(20)23-22(24)21-10-5-13-25-21/h1-14H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.553 kcal/mol

Physical Properties
Molecular Weight: 340.45 g/mol	logS: -7.65258	SlogP: 6.2327	Reactive groups: 0

Topological Properties
Globularity: 0.125798	Sterimol/B1: 2.59987	Sterimol/B2: 3.45964	Sterimol/B3: 4.99283
Sterimol/B4: 8.7797	Sterimol/L: 14.4164

Surface and Volume Properties
Accessible surface: 567.474	Positive charged surface: 281.195	Negative charged surface: 275.207	Volume: 329.25
Hydrophobic surface: 535.572	Hydrophilic surface: 31.902

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs01285825
ENAMINE-ZINC02695496