MMsINC Database Search


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MMsINC code: MMs01299066

Type: Neutral
Formula: C₂₀H₁₈N₂O₂S₂

SMILES:

s1cccc1S(=O)(=O)\N=C(\N1CCCc2c1cccc2)/c1ccccc1

InChI:

InChI=1/C20H18N2O2S2/c23-26(24,19-13-7-15-25-19)21-20(17-9-2-1-3-10-17)22-14-6-11-16-8-4-5-12-18(16)22/h1-5,7-10,12-13,15H,6,11,14H2/b21-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.124 kcal/mol

Physical Properties
Molecular Weight: 382.508 g/mol	logS: -5.74125	SlogP: 4.33637	Reactive groups: 0

Topological Properties
Globularity: 0.366466	Sterimol/B1: 2.92062	Sterimol/B2: 4.06083	Sterimol/B3: 5.79757
Sterimol/B4: 9.43025	Sterimol/L: 13.8327

Surface and Volume Properties
Accessible surface: 589.884	Positive charged surface: 300.67	Negative charged surface: 289.214	Volume: 344
Hydrophobic surface: 542.054	Hydrophilic surface: 47.83

Pharmacophoric Properties
Hydrogen bond donors: 0	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.