MMsINC Database Search


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MMsINC code: MMs01265063

Type: Neutral
Formula: C₁₉H₂₆N₂O₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(OCC(=O)NC2CCCC2)=O)c(cc1)C

InChI:

InChI=1/C19H26N2O6S/c1-14-6-7-16(28(24,25)21-8-10-26-11-9-21)12-17(14)19(23)27-13-18(22)20-15-4-2-3-5-15/h6-7,12,15H,2-5,8-11,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4831 kcal/mol

Physical Properties
Molecular Weight: 410.491 g/mol	logS: -3.57406	SlogP: 1.23152	Reactive groups: 0

Topological Properties
Globularity: 0.0430615	Sterimol/B1: 2.14493	Sterimol/B2: 2.55562	Sterimol/B3: 4.87773
Sterimol/B4: 10.6482	Sterimol/L: 18.244

Surface and Volume Properties
Accessible surface: 684.275	Positive charged surface: 481.362	Negative charged surface: 202.914	Volume: 373.375
Hydrophobic surface: 547.288	Hydrophilic surface: 136.987

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.