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MMsINC code: MMs02149509

Type: Neutral
Formula: C₂₁H₁₆N₂O₂S₂

SMILES:

s1c(ccc1-c1scc(n1)-c1cc2OCCCOc2cc1)-c1ncccc1

InChI:

InChI=1/C21H16N2O2S2/c1-2-9-22-15(4-1)19-7-8-20(27-19)21-23-16(13-26-21)14-5-6-17-18(12-14)25-11-3-10-24-17/h1-2,4-9,12-13H,3,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2648 kcal/mol

Physical Properties
Molecular Weight: 392.503 g/mol	logS: -6.51511	SlogP: 5.7619	Reactive groups: 0

Topological Properties
Globularity: 0.00753942	Sterimol/B1: 2.54136	Sterimol/B2: 2.56041	Sterimol/B3: 2.99002
Sterimol/B4: 8.96181	Sterimol/L: 19.4422

Surface and Volume Properties
Accessible surface: 639.849	Positive charged surface: 370.152	Negative charged surface: 269.697	Volume: 355.5
Hydrophobic surface: 592.512	Hydrophilic surface: 47.337

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.