MMsINC Database Search


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MMsINC code: MMs01265806

Type: Neutral
Formula: C₂₀H₂₀N₂O₆S₂

SMILES:

s1c(ccc1S(=O)(=O)N1CCOCC1)CC(=O)Nc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C20H20N2O6S2/c1-13-10-19(24)28-17-11-14(2-4-16(13)17)21-18(23)12-15-3-5-20(29-15)30(25,26)22-6-8-27-9-7-22/h2-5,10-11H,6-9,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.663 kcal/mol

Physical Properties
Molecular Weight: 448.52 g/mol	logS: -5.45583	SlogP: 2.27247	Reactive groups: 0

Topological Properties
Globularity: 0.0467463	Sterimol/B1: 2.67263	Sterimol/B2: 4.474	Sterimol/B3: 5.62713
Sterimol/B4: 5.67795	Sterimol/L: 20.9429

Surface and Volume Properties
Accessible surface: 691.146	Positive charged surface: 415.059	Negative charged surface: 276.087	Volume: 380
Hydrophobic surface: 517.143	Hydrophilic surface: 174.003

Pharmacophoric Properties
Hydrogen bond donors: 1	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.