MMsINC Database Search


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MMsINC code: MMs00362980

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S=C1NC(C(C(=O)Nc2cc(ccc2)C)=C(N1)C)c1ccc(O)cc1

InChI:

InChI=1/C19H19N3O2S/c1-11-4-3-5-14(10-11)21-18(24)16-12(2)20-19(25)22-17(16)13-6-8-15(23)9-7-13/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)=55.9727 kcal/mol

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

Topological Properties
Globularity: 0.13928	Sterimol/B1: 2.57123	Sterimol/B2: 4.95813	Sterimol/B3: 6.09431
Sterimol/B4: 6.11118	Sterimol/L: 16.0245

Surface and Volume Properties
Accessible surface: 589.158	Positive charged surface: 320.102	Negative charged surface: 269.055	Volume: 333
Hydrophobic surface: 396.392	Hydrophilic surface: 192.766

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.