MMsINC Database Search


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MMsINC code: MMs01339421

Type: Neutral
Formula: C₂₃H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(CCOC)CCOC)c1ccc(cc1)C(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C23H26N2O5S/c1-29-15-13-25(14-16-30-2)31(27,28)22-11-8-19(9-12-22)23(26)24-21-10-7-18-5-3-4-6-20(18)17-21/h3-12,17H,13-16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.647 kcal/mol

Physical Properties
Molecular Weight: 442.536 g/mol	logS: -5.43159	SlogP: 3.3756	Reactive groups: 0

Topological Properties
Globularity: 0.058107	Sterimol/B1: 2.44558	Sterimol/B2: 2.47283	Sterimol/B3: 5.21829
Sterimol/B4: 6.35209	Sterimol/L: 21.4841

Surface and Volume Properties
Accessible surface: 697.209	Positive charged surface: 467.182	Negative charged surface: 219.016	Volume: 411.5
Hydrophobic surface: 615.836	Hydrophilic surface: 81.373

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.