MMsINC Database Search


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MMsINC code: MMs02752229

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(C)c1nc2cc(OCC)c(OCC)cc2n1C(=O)c1ccccc1OC

InChI:

InChI=1/C20H22N2O4S/c1-5-25-17-11-14-15(12-18(17)26-6-2)22(20(21-14)27-4)19(23)13-9-7-8-10-16(13)24-3/h7-12H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.803 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -6.2825	SlogP: 4.2527	Reactive groups: 0

Topological Properties
Globularity: 0.102322	Sterimol/B1: 4.47403	Sterimol/B2: 4.5457	Sterimol/B3: 6.94854
Sterimol/B4: 7.49426	Sterimol/L: 16.9016

Surface and Volume Properties
Accessible surface: 685.649	Positive charged surface: 455.81	Negative charged surface: 229.839	Volume: 366.125
Hydrophobic surface: 545.646	Hydrophilic surface: 140.003

Pharmacophoric Properties
Hydrogen bond donors: 0	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.