MMsINC Database Search


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MMsINC code: MMs02522345

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1occc1)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C20H20N2O4S/c1-16-9-11-17(12-10-16)22(27(24,25)19-7-3-2-4-8-19)15-20(23)21-14-18-6-5-13-26-18/h2-13H,14-15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0317 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -5.28826	SlogP: 3.36612	Reactive groups: 0

Topological Properties
Globularity: 0.0896144	Sterimol/B1: 2.23218	Sterimol/B2: 3.23102	Sterimol/B3: 4.80982
Sterimol/B4: 11.4534	Sterimol/L: 16.664

Surface and Volume Properties
Accessible surface: 655.442	Positive charged surface: 354.723	Negative charged surface: 300.719	Volume: 354.625
Hydrophobic surface: 552.88	Hydrophilic surface: 102.562

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.