MMsINC Database Search


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MMsINC code: MMs03566611

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S

SMILES:

S\1\C(=C\c2occc2)\C(=O)N(CC)/C/1=N\c1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C19H18N2O4S/c1-3-21-17(22)16(12-15-9-6-10-25-15)26-19(21)20-14-8-5-7-13(11-14)18(23)24-4-2/h5-12H,3-4H2,1-2H3/b16-12-,20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8876 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -5.69102	SlogP: 4.0802	Reactive groups: 0

Topological Properties
Globularity: 0.0540232	Sterimol/B1: 2.37761	Sterimol/B2: 3.737	Sterimol/B3: 4.27875
Sterimol/B4: 5.78195	Sterimol/L: 20.817

Surface and Volume Properties
Accessible surface: 625.326	Positive charged surface: 345.996	Negative charged surface: 279.331	Volume: 337.875
Hydrophobic surface: 465.948	Hydrophilic surface: 159.378

Pharmacophoric Properties
Hydrogen bond donors: 0	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.