MMsINC Database Search


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MMsINC code: MMs01683964

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S1\C(\NC(=O)C1CC(=O)NCc1ccccc1)=N\Cc1ccccc1

InChI:

InChI=1/C19H19N3O2S/c23-17(20-12-14-7-3-1-4-8-14)11-16-18(24)22-19(25-16)21-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,23)(H,21,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3974 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -5.03216	SlogP: 3.0135	Reactive groups: 0

Topological Properties
Globularity: 0.054043	Sterimol/B1: 2.95864	Sterimol/B2: 3.03037	Sterimol/B3: 4.90736
Sterimol/B4: 6.98871	Sterimol/L: 20.1675

Surface and Volume Properties
Accessible surface: 640.404	Positive charged surface: 375.829	Negative charged surface: 264.576	Volume: 337
Hydrophobic surface: 474.368	Hydrophilic surface: 166.036

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.