MMsINC Database Search


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MMsINC code: MMs00344275

Type: Neutral
Formula: C₁₇H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(C)c(OCC(=O)NCCOC)cc1

InChI:

InChI=1/C17H26N2O5S/c1-14-12-15(25(21,22)19-9-4-3-5-10-19)6-7-16(14)24-13-17(20)18-8-11-23-2/h6-7,12H,3-5,8-11,13H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3487 kcal/mol

Physical Properties
Molecular Weight: 370.47 g/mol	logS: -2.57865	SlogP: 1.31102	Reactive groups: 0

Topological Properties
Globularity: 0.0384022	Sterimol/B1: 2.24517	Sterimol/B2: 2.97083	Sterimol/B3: 5.02614
Sterimol/B4: 8.51183	Sterimol/L: 19.7224

Surface and Volume Properties
Accessible surface: 657.75	Positive charged surface: 487.5	Negative charged surface: 170.25	Volume: 345
Hydrophobic surface: 545.458	Hydrophilic surface: 112.292

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.