MMsINC Database Search


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MMsINC code: MMs00925956

Type: Neutral
Formula: C₁₉H₂₆N₂O₆S

SMILES:

S(=O)(=O)(Cc1nc(oc1C)-c1cc(OC)ccc1)CC(=O)NCCCOCC

InChI:

InChI=1/C19H26N2O6S/c1-4-26-10-6-9-20-18(22)13-28(23,24)12-17-14(2)27-19(21-17)15-7-5-8-16(11-15)25-3/h5,7-8,11H,4,6,9-10,12-13H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.523 kcal/mol

Physical Properties
Molecular Weight: 410.491 g/mol	logS: -4.33068	SlogP: 2.38262	Reactive groups: 0

Topological Properties
Globularity: 0.0207892	Sterimol/B1: 3.25361	Sterimol/B2: 3.57338	Sterimol/B3: 3.96909
Sterimol/B4: 6.55824	Sterimol/L: 26.0301

Surface and Volume Properties
Accessible surface: 743.349	Positive charged surface: 526.981	Negative charged surface: 216.368	Volume: 377.125
Hydrophobic surface: 587.219	Hydrophilic surface: 156.13

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: no related molecules available.