MMsINC Database Search


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MMsINC code: MMs03358985

Type: Neutral
Formula: C₂₂H₂₀N₂O₂S₂

SMILES:

S(C)c1ccc(cc1)\C=N\c1ccc(S(=O)(=O)N2CCc3c2cccc3)cc1

InChI:

InChI=1/C22H20N2O2S2/c1-27-20-10-6-17(7-11-20)16-23-19-8-12-21(13-9-19)28(25,26)24-15-14-18-4-2-3-5-22(18)24/h2-13,16H,14-15H2,1H3/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4492 kcal/mol

Physical Properties
Molecular Weight: 408.546 g/mol	logS: -6.25231	SlogP: 4.91047	Reactive groups: 0

Topological Properties
Globularity: 0.0527116	Sterimol/B1: 3.06489	Sterimol/B2: 3.65754	Sterimol/B3: 4.97776
Sterimol/B4: 7.07458	Sterimol/L: 19.5855

Surface and Volume Properties
Accessible surface: 675.218	Positive charged surface: 362.392	Negative charged surface: 312.826	Volume: 379.75
Hydrophobic surface: 562.555	Hydrophilic surface: 112.663

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.