MMsINC Database Search


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MMsINC code: MMs03255945

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(OCCCC)=O)c1c2ncccc2ccc1

InChI:

InChI=1/C20H20N2O4S/c1-2-3-14-26-20(23)16-9-11-17(12-10-16)22-27(24,25)18-8-4-6-15-7-5-13-21-19(15)18/h4-13,22H,2-3,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0734 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -5.06119	SlogP: 3.9925	Reactive groups: 0

Topological Properties
Globularity: 0.0961499	Sterimol/B1: 4.14791	Sterimol/B2: 4.54147	Sterimol/B3: 4.68346
Sterimol/B4: 5.39284	Sterimol/L: 18.8145

Surface and Volume Properties
Accessible surface: 649.226	Positive charged surface: 402.845	Negative charged surface: 241.874	Volume: 353
Hydrophobic surface: 506.888	Hydrophilic surface: 142.338

Pharmacophoric Properties
Hydrogen bond donors: 1	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.