MMsINC Database Search


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MMsINC code: MMs03306146

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(OCC)=O)c1c2ncccc2ccc1

InChI:

InChI=1/C18H16N2O4S/c1-2-24-18(21)14-9-3-4-10-15(14)20-25(22,23)16-11-5-7-13-8-6-12-19-17(13)16/h3-12,20H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4309 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -4.3442	SlogP: 3.2123	Reactive groups: 0

Topological Properties
Globularity: 0.216453	Sterimol/B1: 3.2176	Sterimol/B2: 5.13464	Sterimol/B3: 5.66911
Sterimol/B4: 7.19948	Sterimol/L: 13.5716

Surface and Volume Properties
Accessible surface: 556.772	Positive charged surface: 324.959	Negative charged surface: 226.885	Volume: 315.625
Hydrophobic surface: 441.02	Hydrophilic surface: 115.752

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.