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MMsINC code: MMs00229236

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S

SMILES:

S1\C(\NC(=O)C1Cc1ccc(cc1)C(OCC)=O)=N\c1nc(ccc1)C

InChI:

InChI=1/C19H19N3O3S/c1-3-25-18(24)14-9-7-13(8-10-14)11-15-17(23)22-19(26-15)21-16-6-4-5-12(2)20-16/h4-10,15H,3,11H2,1-2H3,(H,20,21,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.236 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -5.17055	SlogP: 3.02849	Reactive groups: 0

Topological Properties
Globularity: 0.0311904	Sterimol/B1: 2.73186	Sterimol/B2: 3.49712	Sterimol/B3: 3.5228
Sterimol/B4: 8.9961	Sterimol/L: 16.4556

Surface and Volume Properties
Accessible surface: 626.102	Positive charged surface: 386.026	Negative charged surface: 240.076	Volume: 342
Hydrophobic surface: 444.987	Hydrophilic surface: 181.115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.