MMsINC Database Search


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MMsINC code: MMs01507560

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S₂

SMILES:

s1cccc1CNC(=O)c1cc(S(=O)(=O)N(C)c2ccc(OC)cc2)ccc1

InChI:

InChI=1/C20H20N2O4S2/c1-22(16-8-10-17(26-2)11-9-16)28(24,25)19-7-3-5-15(13-19)20(23)21-14-18-6-4-12-27-18/h3-13H,14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6692 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -4.89338	SlogP: 3.7782	Reactive groups: 0

Topological Properties
Globularity: 0.0477952	Sterimol/B1: 2.40663	Sterimol/B2: 3.21819	Sterimol/B3: 5.288
Sterimol/B4: 7.95584	Sterimol/L: 19.3887

Surface and Volume Properties
Accessible surface: 677.44	Positive charged surface: 378.743	Negative charged surface: 298.698	Volume: 373.125
Hydrophobic surface: 563.288	Hydrophilic surface: 114.152

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.