MMsINC Database Search


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MMsINC code: MMs00242877

Type: Neutral
Formula: C₂₀H₁₈N₂O₅S₂

SMILES:

s1cccc1CNS(=O)(=O)c1ccc(cc1)C(=O)Nc1cc2OCCOc2cc1

InChI:

InChI=1/C20H18N2O5S2/c23-20(22-15-5-8-18-19(12-15)27-10-9-26-18)14-3-6-17(7-4-14)29(24,25)21-13-16-2-1-11-28-16/h1-8,11-12,21H,9-10,13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8995 kcal/mol

Physical Properties
Molecular Weight: 430.505 g/mol	logS: -5.01702	SlogP: 3.5165	Reactive groups: 0

Topological Properties
Globularity: 0.057804	Sterimol/B1: 2.4915	Sterimol/B2: 3.70798	Sterimol/B3: 4.42894
Sterimol/B4: 7.85086	Sterimol/L: 21.0389

Surface and Volume Properties
Accessible surface: 683.385	Positive charged surface: 368.985	Negative charged surface: 314.4	Volume: 369.875
Hydrophobic surface: 538.997	Hydrophilic surface: 144.388

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.