MMsINC Database Search


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MMsINC code: MMs01643669

Type: Neutral
Formula: C₁₉H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N\N=C(/C)\c1cc(OC)c(OC)c(OC)c1)c1ccc(OCC)cc1

InChI:

InChI=1/C19H24N2O6S/c1-6-27-15-7-9-16(10-8-15)28(22,23)21-20-13(2)14-11-17(24-3)19(26-5)18(12-14)25-4/h7-12,21H,6H2,1-5H3/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.575 kcal/mol

Physical Properties
Molecular Weight: 408.475 g/mol	logS: -4.34753	SlogP: 2.8136	Reactive groups: 0

Topological Properties
Globularity: 0.103833	Sterimol/B1: 2.53597	Sterimol/B2: 2.85277	Sterimol/B3: 6.46549
Sterimol/B4: 8.92971	Sterimol/L: 17.1319

Surface and Volume Properties
Accessible surface: 686.281	Positive charged surface: 483.102	Negative charged surface: 203.18	Volume: 373.375
Hydrophobic surface: 547.769	Hydrophilic surface: 138.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.