MMsINC Database Search


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MMsINC code: MMs01459662

Type: Neutral
Formula: C₂₀H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(OCC(=O)NC(C)C)=O

InChI:

InChI=1/C20H24N2O6S/c1-14(2)21-19(23)13-28-20(24)15-6-5-7-18(12-15)29(25,26)22(3)16-8-10-17(27-4)11-9-16/h5-12,14H,13H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7431 kcal/mol

Physical Properties
Molecular Weight: 420.486 g/mol	logS: -4.3814	SlogP: 2.2017	Reactive groups: 0

Topological Properties
Globularity: 0.0407175	Sterimol/B1: 3.15417	Sterimol/B2: 3.26436	Sterimol/B3: 4.87173
Sterimol/B4: 6.00795	Sterimol/L: 22.4522

Surface and Volume Properties
Accessible surface: 711.403	Positive charged surface: 468.833	Negative charged surface: 242.569	Volume: 386.25
Hydrophobic surface: 526.253	Hydrophilic surface: 185.15

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.