MMsINC Database Search


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MMsINC code: MMs02800792

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(c1c(cc(nc1OCCN1CCOCC1)C)C)c1ccccc1C

InChI:

InChI=1/C20H26N2O4S/c1-15-6-4-5-7-18(15)27(23,24)19-16(2)14-17(3)21-20(19)26-13-10-22-8-11-25-12-9-22/h4-7,14H,8-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.057 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -3.27663	SlogP: 2.55066	Reactive groups: 0

Topological Properties
Globularity: 0.173659	Sterimol/B1: 3.57411	Sterimol/B2: 4.93875	Sterimol/B3: 5.28094
Sterimol/B4: 7.85231	Sterimol/L: 13.3482

Surface and Volume Properties
Accessible surface: 596.787	Positive charged surface: 413.365	Negative charged surface: 183.421	Volume: 367.375
Hydrophobic surface: 534.249	Hydrophilic surface: 62.538

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

MMs02800793
PUBCHEM-ZINC01388764