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MMsINC code: MMs01614959

Type: Neutral
Formula: C₂₁H₂₂N₂O₅S

SMILES:

S1(=O)(=O)c2c(ccc(c2)C(=O)NCCCN2CCOCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C21H22N2O5S/c24-20-16-4-1-2-5-18(16)29(26,27)19-14-15(6-7-17(19)20)21(25)22-8-3-9-23-10-12-28-13-11-23/h1-2,4-7,14H,3,8-13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2028 kcal/mol

Physical Properties
Molecular Weight: 414.482 g/mol	logS: -4.31401	SlogP: 1.5159	Reactive groups: 0

Topological Properties
Globularity: 0.0167203	Sterimol/B1: 2.89673	Sterimol/B2: 2.98898	Sterimol/B3: 3.7034
Sterimol/B4: 5.57869	Sterimol/L: 22.0722

Surface and Volume Properties
Accessible surface: 672.321	Positive charged surface: 418.694	Negative charged surface: 253.628	Volume: 367.625
Hydrophobic surface: 516.157	Hydrophilic surface: 156.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs01614960
ENAMINE-ZINC05446859