MMsINC Database Search


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MMsINC code: MMs02522148

Type: Neutral
Formula: C₂₀H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)NCc1occc1)c1cc(OC)ccc1

InChI:

InChI=1/C20H20N2O5S/c1-26-17-4-2-6-19(12-17)28(24,25)22-13-15-7-9-16(10-8-15)20(23)21-14-18-5-3-11-27-18/h2-12,22H,13-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1109 kcal/mol

Physical Properties
Molecular Weight: 400.455 g/mol	logS: -4.70674	SlogP: 3.2295	Reactive groups: 0

Topological Properties
Globularity: 0.054621	Sterimol/B1: 2.25906	Sterimol/B2: 2.49496	Sterimol/B3: 5.69378
Sterimol/B4: 6.81788	Sterimol/L: 20.8361

Surface and Volume Properties
Accessible surface: 684.572	Positive charged surface: 381.338	Negative charged surface: 303.234	Volume: 363.125
Hydrophobic surface: 527.638	Hydrophilic surface: 156.934

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.