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MMsINC code: MMs01375276

Type: Neutral
Formula: C₁₈H₁₅N₃O₂S

SMILES:

Sc1nc(cn1\N=C\c1ccc(cc1)C(OC)=O)-c1ccccc1

InChI:

InChI=1/C18H15N3O2S/c1-23-17(22)15-9-7-13(8-10-15)11-19-21-12-16(20-18(21)24)14-5-3-2-4-6-14/h2-12H,1H3,(H,20,24)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9121 kcal/mol

Physical Properties
Molecular Weight: 337.403 g/mol	logS: -6.28688	SlogP: 3.5076	Reactive groups: 0

Topological Properties
Globularity: 0.0153006	Sterimol/B1: 2.03276	Sterimol/B2: 3.59732	Sterimol/B3: 4.60205
Sterimol/B4: 6.0292	Sterimol/L: 20.1332

Surface and Volume Properties
Accessible surface: 615.718	Positive charged surface: 350.465	Negative charged surface: 265.253	Volume: 317.25
Hydrophobic surface: 467.269	Hydrophilic surface: 148.449

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

MMs01375277
ENAMINE-ZINC03328798