MMsINC Database Search


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MMsINC code: MMs02024572

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

s1cc(nc1-c1cccnc1)CCNC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C19H19N3O2S/c1-24-17-6-4-14(5-7-17)11-18(23)21-10-8-16-13-25-19(22-16)15-3-2-9-20-12-15/h2-7,9,12-13H,8,10-11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9524 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -3.9223	SlogP: 3.11504	Reactive groups: 0

Topological Properties
Globularity: 0.0479133	Sterimol/B1: 2.34386	Sterimol/B2: 3.53523	Sterimol/B3: 5.31656
Sterimol/B4: 7.14891	Sterimol/L: 19.7387

Surface and Volume Properties
Accessible surface: 653.676	Positive charged surface: 443.68	Negative charged surface: 209.996	Volume: 337
Hydrophobic surface: 570.122	Hydrophilic surface: 83.554

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.