MMsINC Database Search


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MMsINC code: MMs00579591

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S₂

SMILES:

s1cccc1C(=O)N(CCc1ccccc1)CCNC(=O)c1sccc1

InChI:

InChI=1/C20H20N2O2S2/c23-19(17-8-4-14-25-17)21-11-13-22(20(24)18-9-5-15-26-18)12-10-16-6-2-1-3-7-16/h1-9,14-15H,10-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.407 kcal/mol

Physical Properties
Molecular Weight: 384.524 g/mol	logS: -4.8082	SlogP: 3.92447	Reactive groups: 0

Topological Properties
Globularity: 0.0456717	Sterimol/B1: 3.23069	Sterimol/B2: 3.48448	Sterimol/B3: 3.88165
Sterimol/B4: 9.51659	Sterimol/L: 17.9229

Surface and Volume Properties
Accessible surface: 651.53	Positive charged surface: 327.383	Negative charged surface: 324.146	Volume: 360.625
Hydrophobic surface: 581.887	Hydrophilic surface: 69.643

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.