MMsINC Database Search


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MMsINC code: MMs00184590

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S=C1NC(C(C(=O)Nc2ccc(cc2)C)=C(N1)C)c1ccc(O)cc1

InChI:

InChI=1/C19H19N3O2S/c1-11-3-7-14(8-4-11)21-18(24)16-12(2)20-19(25)22-17(16)13-5-9-15(23)10-6-13/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)=55.7136 kcal/mol

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

Topological Properties
Globularity: 0.112139	Sterimol/B1: 3.73545	Sterimol/B2: 3.76282	Sterimol/B3: 5.53112
Sterimol/B4: 6.95974	Sterimol/L: 16.5873

Surface and Volume Properties
Accessible surface: 584.797	Positive charged surface: 319.42	Negative charged surface: 265.376	Volume: 333.125
Hydrophobic surface: 391.546	Hydrophilic surface: 193.251

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.