MMsINC Database Search


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MMsINC code: MMs00919655

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(OCC)=O)c1c2ncccc2ccc1

InChI:

InChI=1/C18H16N2O4S/c1-2-24-18(21)14-7-3-9-15(12-14)20-25(22,23)16-10-4-6-13-8-5-11-19-17(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)=83.1619 kcal/mol

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

Topological Properties
Globularity: 0.170328	Sterimol/B1: 3.59264	Sterimol/B2: 4.47402	Sterimol/B3: 4.87217
Sterimol/B4: 5.43879	Sterimol/L: 15.0744

Surface and Volume Properties
Accessible surface: 554.589	Positive charged surface: 324.992	Negative charged surface: 225.516	Volume: 310.5
Hydrophobic surface: 408.834	Hydrophilic surface: 145.755

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.