MMsINC Database Search


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MMsINC code: MMs01580320

Type: Neutral
Formula: C₁₇H₁₄N₂O₃S

SMILES:

s1cc(nc1-c1ccc(OC)cc1)COC(=O)c1ncccc1

InChI:

InChI=1/C17H14N2O3S/c1-21-14-7-5-12(6-8-14)16-19-13(11-23-16)10-22-17(20)15-4-2-3-9-18-15/h2-9,11H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5729 kcal/mol

Physical Properties
Molecular Weight: 326.376 g/mol	logS: -4.18788	SlogP: 3.8371	Reactive groups: 0

Topological Properties
Globularity: 0.00297394	Sterimol/B1: 2.37524	Sterimol/B2: 2.37652	Sterimol/B3: 2.93317
Sterimol/B4: 5.58787	Sterimol/L: 20.5681

Surface and Volume Properties
Accessible surface: 587.08	Positive charged surface: 357.551	Negative charged surface: 229.529	Volume: 301.25
Hydrophobic surface: 501.017	Hydrophilic surface: 86.063

Pharmacophoric Properties
Hydrogen bond donors: 0	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.