MMsINC Database Search


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MMsINC code: MMs00175682

Type: Neutral
Formula: C₁₉H₂₂N₂O₇S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cc2OCOc2cc1)c1cc(OC)ccc1OC)C

InChI:

InChI=1/C19H22N2O7S/c1-25-14-5-7-16(26-2)15(9-14)21(29(3,23)24)11-19(22)20-10-13-4-6-17-18(8-13)28-12-27-17/h4-9H,10-12H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.81 kcal/mol

Physical Properties
Molecular Weight: 422.458 g/mol	logS: -3.29477	SlogP: 1.7813	Reactive groups: 0

Topological Properties
Globularity: 0.116824	Sterimol/B1: 2.39959	Sterimol/B2: 2.43533	Sterimol/B3: 7.66792
Sterimol/B4: 8.32998	Sterimol/L: 18.9931

Surface and Volume Properties
Accessible surface: 676.952	Positive charged surface: 474.734	Negative charged surface: 202.218	Volume: 371
Hydrophobic surface: 523.491	Hydrophilic surface: 153.461

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.