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MMsINC code: MMs00971836

Type: Neutral
Formula: C₂₀H₁₈N₂O₂S₂

SMILES:

s1c-2c(cc1C(=O)NCCc1ccsc1)C(=O)N(c1c-2cccc1)CC

InChI:

InChI=1/C20H18N2O2S2/c1-2-22-16-6-4-3-5-14(16)18-15(20(22)24)11-17(26-18)19(23)21-9-7-13-8-10-25-12-13/h3-6,8,10-12H,2,7,9H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.427 kcal/mol

Physical Properties
Molecular Weight: 382.508 g/mol	logS: -5.76169	SlogP: 4.42917	Reactive groups: 0

Topological Properties
Globularity: 0.0253385	Sterimol/B1: 2.59373	Sterimol/B2: 2.61383	Sterimol/B3: 4.62039
Sterimol/B4: 7.76449	Sterimol/L: 19.6094

Surface and Volume Properties
Accessible surface: 633.462	Positive charged surface: 326.022	Negative charged surface: 307.44	Volume: 349.375
Hydrophobic surface: 532.3	Hydrophilic surface: 101.162

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.