MMsINC Database Search


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MMsINC code: MMs00184612

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S=C1NC(C(C(=O)Nc2cc(ccc2)C)=C(N1)C)c1ccccc1O

InChI:

InChI=1/C19H19N3O2S/c1-11-6-5-7-13(10-11)21-18(24)16-12(2)20-19(25)22-17(16)14-8-3-4-9-15(14)23/h3-10,17,23H,1-2H3,(H,21,24)(H2,20,22,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7777 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -5.43443	SlogP: 3.22762	Reactive groups: 0

Topological Properties
Globularity: 0.139472	Sterimol/B1: 2.46368	Sterimol/B2: 5.22412	Sterimol/B3: 5.39258
Sterimol/B4: 6.19084	Sterimol/L: 16.0211

Surface and Volume Properties
Accessible surface: 571.537	Positive charged surface: 314.851	Negative charged surface: 256.685	Volume: 330.375
Hydrophobic surface: 407.638	Hydrophilic surface: 163.899

Pharmacophoric Properties
Hydrogen bond donors: 4	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.