MMsINC Database Search


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MMsINC code: MMs01406547

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)\C=C\C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C20H22N2O5S/c1-26-18-4-2-3-17(15-18)21-20(23)10-7-16-5-8-19(9-6-16)28(24,25)22-11-13-27-14-12-22/h2-10,15H,11-14H2,1H3,(H,21,23)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2525 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -4.11611	SlogP: 2.368	Reactive groups: 0

Topological Properties
Globularity: 0.022567	Sterimol/B1: 2.76719	Sterimol/B2: 3.5175	Sterimol/B3: 4.32692
Sterimol/B4: 6.08473	Sterimol/L: 21.1405

Surface and Volume Properties
Accessible surface: 670.425	Positive charged surface: 433.264	Negative charged surface: 237.16	Volume: 366
Hydrophobic surface: 545.186	Hydrophilic surface: 125.239

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.