MMsINC Database Search


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MMsINC code: MMs02060780

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S₂

SMILES:

s1cc(nc1-c1ccc(cc1)C)CCNS(=O)(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H22N2O4S2/c1-14-4-6-15(7-5-14)20-22-16(13-27-20)10-11-21-28(23,24)17-8-9-18(25-2)19(12-17)26-3/h4-9,12-13,21H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0894 kcal/mol

Physical Properties
Molecular Weight: 418.538 g/mol	logS: -5.33512	SlogP: 3.65669	Reactive groups: 0

Topological Properties
Globularity: 0.115645	Sterimol/B1: 3.28617	Sterimol/B2: 3.35419	Sterimol/B3: 5.4039
Sterimol/B4: 9.8772	Sterimol/L: 15.2994

Surface and Volume Properties
Accessible surface: 693.2	Positive charged surface: 426.949	Negative charged surface: 266.252	Volume: 381.25
Hydrophobic surface: 580.222	Hydrophilic surface: 112.978

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.