MMsINC Database Search


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MMsINC code: MMs00686902

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S=C1NC(C(C(=O)Nc2ccccc2)=C(N1)C)c1cc(OC)ccc1

InChI:

InChI=1/C19H19N3O2S/c1-12-16(18(23)21-14-8-4-3-5-9-14)17(22-19(25)20-12)13-7-6-10-15(11-13)24-2/h3-11,17H,1-2H3,(H,21,23)(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)=67.0831 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -5.37284	SlogP: 3.2222	Reactive groups: 0

Topological Properties
Globularity: 0.189864	Sterimol/B1: 2.55918	Sterimol/B2: 3.77746	Sterimol/B3: 4.08291
Sterimol/B4: 11.0471	Sterimol/L: 14.5897

Surface and Volume Properties
Accessible surface: 594.199	Positive charged surface: 337.806	Negative charged surface: 256.393	Volume: 332
Hydrophobic surface: 447.494	Hydrophilic surface: 146.705

Pharmacophoric Properties
Hydrogen bond donors: 3	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.