MMsINC Database Search


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MMsINC code: MMs00401949

Type: Neutral
Formula: C₁₇H₂₂N₂O₅S

SMILES:

S=C1NC(C(C(OCCOC)=O)=C(N1)C)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H22N2O5S/c1-10-14(16(20)24-8-7-21-2)15(19-17(25)18-10)11-5-6-12(22-3)13(9-11)23-4/h5-6,9,15H,7-8H2,1-4H3,(H2,18,19,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4728 kcal/mol

Physical Properties
Molecular Weight: 366.438 g/mol	logS: -3.9776	SlogP: 1.7817	Reactive groups: 0

Topological Properties
Globularity: 0.378399	Sterimol/B1: 3.54215	Sterimol/B2: 4.53969	Sterimol/B3: 6.05041
Sterimol/B4: 7.3432	Sterimol/L: 13.1995

Surface and Volume Properties
Accessible surface: 598.709	Positive charged surface: 427.307	Negative charged surface: 171.402	Volume: 338
Hydrophobic surface: 438.114	Hydrophilic surface: 160.595

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.