MMsINC Database Search


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MMsINC code: MMs01580244

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S

SMILES:

s1cc(nc1CC(=O)Nc1ccccc1C)COC(=O)c1ncccc1

InChI:

InChI=1/C19H17N3O3S/c1-13-6-2-3-7-15(13)22-17(23)10-18-21-14(12-26-18)11-25-19(24)16-8-4-5-9-20-16/h2-9,12H,10-11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.073 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -3.47559	SlogP: 3.65109	Reactive groups: 0

Topological Properties
Globularity: 0.0433609	Sterimol/B1: 2.751	Sterimol/B2: 3.09638	Sterimol/B3: 5.42611
Sterimol/B4: 6.49129	Sterimol/L: 20.3975

Surface and Volume Properties
Accessible surface: 651.161	Positive charged surface: 384.275	Negative charged surface: 266.886	Volume: 338
Hydrophobic surface: 550.923	Hydrophilic surface: 100.238

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.