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MMsINC code: MMs00234055

Type: Neutral
Formula: C₂₀H₁₆N₂O₂S₂

SMILES:

S1\C(=C\c2c3c(n(c2)CCOc2ccccc2)cccc3)\C(=O)NC1=S

InChI:

InChI=1/C20H16N2O2S2/c23-19-18(26-20(25)21-19)12-14-13-22(17-9-5-4-8-16(14)17)10-11-24-15-6-2-1-3-7-15/h1-9,12-13H,10-11H2,(H,21,23,25)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5476 kcal/mol

Physical Properties
Molecular Weight: 380.492 g/mol	logS: -6.37257	SlogP: 4.4755	Reactive groups: 0

Topological Properties
Globularity: 0.0823545	Sterimol/B1: 3.12249	Sterimol/B2: 4.77561	Sterimol/B3: 5.72249
Sterimol/B4: 7.61295	Sterimol/L: 18.3043

Surface and Volume Properties
Accessible surface: 640.782	Positive charged surface: 310.185	Negative charged surface: 325.182	Volume: 346.625
Hydrophobic surface: 441.962	Hydrophilic surface: 198.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.