MMsINC Database Search


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MMsINC code: MMs02886041

Type: Neutral
Formula: C₂₁H₂₄N₂O₆S

SMILES:

S(=O)(=O)(NCCc1c2c([nH]c1)cccc2)c1cc(OC)c(OC)cc1CC(OC)=O

InChI:

InChI=1/C21H24N2O6S/c1-27-18-10-15(11-21(24)29-3)20(12-19(18)28-2)30(25,26)23-9-8-14-13-22-17-7-5-4-6-16(14)17/h4-7,10,12-13,22-23H,8-9,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8056 kcal/mol

Physical Properties
Molecular Weight: 432.497 g/mol	logS: -3.88609	SlogP: 2.42154	Reactive groups: 1

Topological Properties
Globularity: 0.157049	Sterimol/B1: 2.52139	Sterimol/B2: 3.65546	Sterimol/B3: 6.66759
Sterimol/B4: 9.48127	Sterimol/L: 17.0906

Surface and Volume Properties
Accessible surface: 702.746	Positive charged surface: 497.652	Negative charged surface: 200.901	Volume: 391.5
Hydrophobic surface: 543.929	Hydrophilic surface: 158.817

Pharmacophoric Properties
Hydrogen bond donors: 2	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.